1-[4-(1-carbamoyl-1-methylethyl)phenyl]-3-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 861954
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(nn(c1)c1ccc(C(C(=O)N)(C)C)cc1)c1ccccc1)C(=O)O
• Canonical SMILES: NC(=O)C(c1ccc(cc1)n1cc(c(n1)c1ccccc1)C(=O)O)(C)C
• InChI: InChI=1S/C20H19N3O3/c1-20(2,19(21)26)14-8-10-15(11-9-14)23-12-16(18(24)25)17(22-23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,21,26)(H,24,25)
• InChIKey: QXZOTZXDFJHJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-carbamoyl-1-methylethyl)phenyl]-3-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-[4-(1-carbamoyl-1-methylethyl)phenyl]-3-phenylpyrazole-4-carboxylic acid
• 别名: 1-[4-(2-amino-1,1-dimethyl-2-oxoethyl)phenyl]-3-phenyl-1H-pyrazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3611171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5506579
• LogD (pH = 7.4): 0.26608905
• Log P: 3.6795292
• 摩尔折射率: 98.6454 cm^3
• 极化性: 39.264133 Å^3
• 极化表面积: 98.21 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.79
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5