methyl 3-[3-(cyclopentylcarbamoyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 458188
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H32N4O3/c1-14(2)12-24-17-8-10-23(11-9-18(25)27-3)13-16(17)19(22-24)20(26)21-15-6-4-5-7-15/h14-15H,4-13H2,1-3H3,(H,21,26)
• InChIKey: BEQFSYGPPSYBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(cyclopentylcarbamoyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[3-(cyclopentylcarbamoyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-{3-[(cyclopentylamino)carbonyl]-1-isobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}propanoate

理论计算性质

JChem

• Acid pKa: 14.221376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46805418
• LogD (pH = 7.4): 1.8433089
• Log P: 1.9937526
• 摩尔折射率: 116.1152 cm^3
• 极化性: 40.137455 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.72
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6