2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid

• ChemBase编号: 422262
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(C(NC(=O)c2cc3nc(c(nc3cc2)C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-8-9(2)20-14-7-12(5-6-13(14)19-8)17(24)21-16(18(25)26)15-10(3)22-23-11(15)4/h5-7,16H,1-4H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: IGECTKMPKQQBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(2,3-dimethylquinoxalin-6-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(2,3-dimethyl-6-quinoxalinyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8650842
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.667392
• LogD (pH = 7.4): -2.7725635
• Log P: -0.03690019
• 摩尔折射率: 94.4796 cm^3
• 极化性: 36.55183 Å^3
• 极化表面积: 120.86 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: 6
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 120.86 Å^2
• 可自由旋转的化学键: 4