5-[2-(4-methylpiperidin-1-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 831539
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c12c(nn(c1CCN(C(=O)C(N1CCC(CC1)C)C)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)C(N1CCC(CC1)C)C)C(=O)O)C
• InChI: InChI=1S/C20H32N4O3/c1-13(2)11-24-17-7-10-23(12-16(17)18(21-24)20(26)27)19(25)15(4)22-8-5-14(3)6-9-22/h13-15H,5-12H2,1-4H3,(H,26,27)
• InChIKey: VEAJERIJLCMKKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0484414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54478544
• LogD (pH = 7.4): -0.600379
• Log P: -0.54563016
• 摩尔折射率: 116.3147 cm^3
• 极化性: 40.154636 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5