5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 319875
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)C(C)(C)C)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H32N4O3/c1-5-8-24-16-7-6-14(13-15(16)17(21-24)18(25)26)22-9-11-23(12-10-22)19(27)20(2,3)4/h14H,5-13H2,1-4H3,(H,25,26)
• InChIKey: NQPOFQFVUCTQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.929182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.025132576
• LogD (pH = 7.4): -0.3787889
• Log P: 0.031163687
• 摩尔折射率: 116.0519 cm^3
• 极化性: 40.006416 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: 1.9
• LOG S: -3.57
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5