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N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
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ChemBase ID:
370897
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Molecular Formular:
C20H21N5O
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Molecular Mass:
347.41364
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Monoisotopic Mass:
347.17461032
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SMILES and InChIs
SMILES:
c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(n2nccc2)ccc1
Canonical SMILES:
O=C(c1cccc(c1)n1cccn1)NCc1c(C)ncc2c1CCNC2
InChI:
InChI=1S/C20H21N5O/c1-14-19(18-6-8-21-11-16(18)12-22-14)13-23-20(26)15-4-2-5-17(10-15)25-9-3-7-24-25/h2-5,7,9-10,12,21H,6,8,11,13H2,1H3,(H,23,26)
InChIKey:
ZMYXJTAIGNWGGS-UHFFFAOYSA-N
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Cite this record
CBID:370897 http://www.chembase.cn/molecule-370897.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
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IUPAC Traditional name
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N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(pyrazol-1-yl)benzamide
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Synonyms
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N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-pyrazol-1-yl)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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15.093939
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.6591115
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LogD (pH = 7.4)
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-0.12681252
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Log P
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1.3697889
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Molar Refractivity
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101.9996 cm3
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Polarizability
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38.777504 Å3
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Polar Surface Area
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71.84 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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2
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Log P
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1.0
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LOG S
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-1.29
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Polar Surface Area
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71.84 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