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编号: 314164
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: N-cyclopentyl-1-(2-methylpropyl)-5-[3-(pyrazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.105654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6990689
• LogD (pH = 7.4): 1.6992028
• Log P: 1.6992044
• 摩尔折射率: 137.935 cm^3
• 极化性: 43.695152 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.8
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6