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

• ChemBase ID: 781705
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12c(nn(c1CCN(C2)C(CC)C)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-4-15(2)25-11-10-20-19(14-25)21(22(27)23-17-8-9-17)24-26(20)13-16-6-5-7-18(12-16)28-3/h5-7,12,15,17H,4,8-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: XQTFERGGGQMRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-sec-butyl-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.495694
• LogD (pH = 7.4): 2.2450361
• Log P: 2.8621292
• Molar Refractivity: 122.3831 cm^3
• Polarizability: 42.250492 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.62
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5