N-benzyl-1-methyl-5-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 637683
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c12c(nn(c1CCN(C2)C(CCn1nccc1)C)C)C(=O)NCc1ccccc1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C22H28N6O/c1-17(9-14-28-12-6-11-24-28)27-13-10-20-19(16-27)21(25-26(20)2)22(29)23-15-18-7-4-3-5-8-18/h3-8,11-12,17H,9-10,13-16H2,1-2H3,(H,23,29)
• InChIKey: RBPNJLZSGUZNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-methyl-5-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-methyl-5-[4-(pyrazol-1-yl)butan-2-yl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-benzyl-1-methyl-5-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.374809
• LogD (pH = 7.4): 1.3694944
• Log P: 1.9644463
• Molar Refractivity: 137.2939 cm^3
• Polarizability: 43.100662 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -4.96
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7