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5-(4-benzylpiperidin-1-yl)-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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ChemBase ID:
322333
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Molecular Formular:
C27H33N5O
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Molecular Mass:
443.58382
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Monoisotopic Mass:
443.2685107
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SMILES and InChIs
SMILES:
c12c(nn(c1CCC(C2)N1CCC(Cc2ccccc2)CC1)C)C(=O)NCc1ccncc1
Canonical SMILES:
O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)Cc1ccccc1)C)NCc1ccncc1
InChI:
InChI=1S/C27H33N5O/c1-31-25-8-7-23(32-15-11-21(12-16-32)17-20-5-3-2-4-6-20)18-24(25)26(30-31)27(33)29-19-22-9-13-28-14-10-22/h2-6,9-10,13-14,21,23H,7-8,11-12,15-19H2,1H3,(H,29,33)
InChIKey:
WMAZGDUTTWYAQN-UHFFFAOYSA-N
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Cite this record
CBID:322333 http://www.chembase.cn/molecule-322333.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(4-benzylpiperidin-1-yl)-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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IUPAC Traditional name
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5-(4-benzylpiperidin-1-yl)-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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5-(4-benzyl-1-piperidinyl)-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.228862
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.3809764
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LogD (pH = 7.4)
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2.1373906
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Log P
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3.622207
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Molar Refractivity
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143.3168 cm3
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Polarizability
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50.122513 Å3
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.79
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LOG S
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-6.5
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent