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

• ChemBase编号: 376160
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c12c(nn(c1CCN(C(=O)C(N1CCN(CC1)C)C)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)C(N1CCN(CC1)C)C)C(=O)O)C
• InChI: InChI=1S/C19H31N5O3/c1-13(2)11-24-16-5-6-23(12-15(16)17(20-24)19(26)27)18(25)14(3)22-9-7-21(4)8-10-22/h13-14H,5-12H2,1-4H3,(H,26,27)
• InChIKey: UDIMTAGMWGCJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)propanoyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-5-[2-(4-methylpiperazin-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: 3.143219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8325534
• LogD (pH = 7.4): -1.9791251
• Log P: -1.8343319
• 摩尔折射率: 115.6742 cm^3
• 极化性: 39.84821 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.39
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5