2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 613031
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2nc3c([nH]2)cc(C(=O)O)cc3)c(n(nc1C)C(C)(C)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C17H20N4O2/c1-9-14(10(2)21(20-9)17(3,4)5)15-18-12-7-6-11(16(22)23)8-13(12)19-15/h6-8H,1-5H3,(H,18,19)(H,22,23)
• InChIKey: CVXDMTXXCBYHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0520864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92822725
• LogD (pH = 7.4): -0.5234
• Log P: 1.5319455
• 摩尔折射率: 109.7765 cm^3
• 极化性: 34.865612 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.21
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3