1-(5-carbamoyl-2-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 441208
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: c1(c(nn(c1)c1cc(C(=O)N)ccc1C)c1ccccc1)C(=O)O
• Canonical SMILES: NC(=O)c1ccc(c(c1)n1nc(c(c1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C18H15N3O3/c1-11-7-8-13(17(19)22)9-15(11)21-10-14(18(23)24)16(20-21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,22)(H,23,24)
• InChIKey: KJUMKECJMYNPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-carbamoyl-2-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-(5-carbamoyl-2-methylphenyl)-3-phenylpyrazole-4-carboxylic acid
• 别名: 1-[5-(aminocarbonyl)-2-methylphenyl]-3-phenyl-1H-pyrazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3611507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9848858
• LogD (pH = 7.4): -0.29966217
• Log P: 3.1137846
• 摩尔折射率: 90.5597 cm^3
• 极化性: 35.282238 Å^3
• 极化表面积: 98.21 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.64
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4