2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-phenylquinolin-4-yl)formamido]acetic acid

• ChemBase编号: 414802
• 分子式: C23H20N4O3
• 平均质量: 400.4299
• 单一同位素质量: 400.15354052
• SMILES: c1(C(NC(=O)c2cc(nc3c2cccc3)c2ccccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H20N4O3/c1-13-20(14(2)27-26-13)21(23(29)30)25-22(28)17-12-19(15-8-4-3-5-9-15)24-18-11-7-6-10-16(17)18/h3-12,21H,1-2H3,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: HKNGCSRXPQGFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-phenylquinolin-4-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(2-phenylquinolin-4-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(2-phenylquinolin-4-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8095474
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4129409
• LogD (pH = 7.4): -0.046590306
• Log P: 2.6746328
• 摩尔折射率: 112.5897 cm^3
• 极化性: 44.850456 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 3.52
• LOG S: -5.13
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5