2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 862951
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nc2c([nH]1)cc(C(=O)O)cc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H16N4O3/c1-11-16(18(24)23(22(11)2)13-6-4-3-5-7-13)17-20-14-9-8-12(19(25)26)10-15(14)21-17/h3-10H,1-2H3,(H,20,21)(H,25,26)
• InChIKey: TVRCJUNQPJVWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6442704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3385846
• LogD (pH = 7.4): -0.9717604
• Log P: 2.0727127
• 摩尔折射率: 96.5128 cm^3
• 极化性: 37.207005 Å^3
• 极化表面积: 89.53 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: 1.85
• LOG S: -3.32
• 极化表面积: 92.91 Å^2
• 可自由旋转的化学键: 3