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N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrrolidin-1-yl)benzamide
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ChemBase ID:
340788
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Molecular Formular:
C23H25N5O
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Molecular Mass:
387.4775
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Monoisotopic Mass:
387.20591045
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SMILES and InChIs
SMILES:
c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(N2CCCC2)cccc1
Canonical SMILES:
O=C(c1ccccc1N1CCCC1)NC1CCCc2c1cnn2c1ccccn1
InChI:
InChI=1S/C23H25N5O/c29-23(17-8-1-2-10-20(17)27-14-5-6-15-27)26-19-9-7-11-21-18(19)16-25-28(21)22-12-3-4-13-24-22/h1-4,8,10,12-13,16,19H,5-7,9,11,14-15H2,(H,26,29)
InChIKey:
GUAYXJYEJCGUSF-UHFFFAOYSA-N
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Cite this record
CBID:340788 http://www.chembase.cn/molecule-340788.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrrolidin-1-yl)benzamide
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IUPAC Traditional name
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N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyrrolidin-1-yl)benzamide
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Synonyms
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N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-pyrrolidinyl)benzamide
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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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15.279685
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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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3.5007513
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LogD (pH = 7.4)
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3.501359
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Log P
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3.5013669
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Molar Refractivity
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115.3469 cm3
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Polarizability
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42.595562 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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4
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Lipinski's Rule of Five
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true
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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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Log P
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3.94
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LOG S
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-6.58
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent