2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinolin-4-yl)formamido]acetic acid

• ChemBase编号: 793115
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(NC(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2c(C)n[nH]c2C)C(=O)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O3/c1-9-6-7-14-15(8-10(2)21-17(14)11(9)3)19(25)22-18(20(26)27)16-12(4)23-24-13(16)5/h6-8,18H,1-5H3,(H,22,25)(H,23,24)(H,26,27)
• InChIKey: OGNDWDUHFMUKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinolin-4-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(2,7,8-trimethylquinolin-4-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(2,7,8-trimethylquinolin-4-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.543501
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4472601
• LogD (pH = 7.4): -0.9502293
• Log P: 1.5150555
• 摩尔折射率: 102.4994 cm^3
• 极化性: 39.18724 Å^3
• 极化表面积: 107.97 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: 5
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4