2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[5-methyl-2-(methylamino)phenyl]formamido}acetic acid

• ChemBase编号: 675511
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(NC(=O)c2c(ccc(c2)C)NC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CNc1ccc(cc1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H20N4O3/c1-8-5-6-12(17-4)11(7-8)15(21)18-14(16(22)23)13-9(2)19-20-10(13)3/h5-7,14,17H,1-4H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: ZZWLIFOTPNJANP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3315039
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.13589351
• LogD (pH = 7.4): -1.5966836
• Log P: 0.99542624
• 摩尔折射率: 89.1392 cm^3
• 极化性: 32.071865 Å^3
• 极化表面积: 107.11 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: 4
• Log P: 1.54
• LOG S: -2.82
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5