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

• ChemBase ID: 314164
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1nccc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCn1cccn1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H32N6O2/c1-16(2)14-28-19-8-12-26(20(29)9-13-27-11-5-10-23-27)15-18(19)21(25-28)22(30)24-17-6-3-4-7-17/h5,10-11,16-17H,3-4,6-9,12-15H2,1-2H3,(H,24,30)
• InChIKey: NMCAYVIICFLROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.105654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6990689
• LogD (pH = 7.4): 1.6992028
• Log P: 1.6992044
• Molar Refractivity: 137.935 cm^3
• Polarizability: 43.695152 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -5.8
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6