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

• ChemBase ID: 314774
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1n[nH]c(c1)CC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C16H24N6O/c1-10(2)6-11-7-12(19-18-11)8-22-5-4-14-13(9-22)15(21-20-14)16(23)17-3/h7,10H,4-6,8-9H2,1-3H3,(H,17,23)(H,18,19)(H,20,21)
• InChIKey: AXLLEXBEOYDDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.395948
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4771913
• LogD (pH = 7.4): 0.8351281
• Log P: 0.84665644
• Molar Refractivity: 91.4736 cm^3
• Polarizability: 33.600166 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.32
• LOG S: -2.54
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5