2-(3,5-dimethyl-4-{2-[(3-methylphenyl)carbamoyl]acetamido}-1H-pyrazol-1-yl)acetic acid

• ChemBase编号: 475217
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1(nc(c(c1C)NC(=O)CC(=O)Nc1cc(ccc1)C)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)CC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C17H20N4O4/c1-10-5-4-6-13(7-10)18-14(22)8-15(23)19-17-11(2)20-21(12(17)3)9-16(24)25/h4-7H,8-9H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)
• InChIKey: KDCHMVSIMYYSGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5486286
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7720243
• LogD (pH = 7.4): -2.1074092
• Log P: 0.96687204
• 摩尔折射率: 105.3128 cm^3
• 极化性: 34.21105 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.96
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6