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

• ChemBase编号: 790538
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(NC(=O)C2(CC2)c2ccc(cc2)OC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-10-14(11(2)21-20-10)15(16(22)23)19-17(24)18(8-9-18)12-4-6-13(25-3)7-5-12/h4-7,15H,8-9H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: VQSXVUKSAQORKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6566281
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5327207
• LogD (pH = 7.4): -1.8473687
• Log P: 0.9616194
• 摩尔折射率: 91.6921 cm^3
• 极化性: 34.85458 Å^3
• 极化表面积: 104.31 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: 1.22
• LOG S: -2.74
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6