5-(4-methylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 628990
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C16H26N4O2/c1-3-6-20-14-5-4-12(19-9-7-18(2)8-10-19)11-13(14)15(17-20)16(21)22/h12H,3-11H2,1-2H3,(H,21,22)
• InChIKey: COMZBFJZJFGJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(4-methylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(4-methylpiperazin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0226679
• LogD (pH = 7.4): -1.0581955
• Log P: -1.0223186
• 摩尔折射率: 98.0783 cm^3
• 极化性: 32.943356 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.82
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4