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

• ChemBase编号: 342406
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C1(C(=O)NC(c2c([nH]nc2C)C)C(=O)O)(CC1)c1c(F)cccc1
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C17H18FN3O3/c1-9-13(10(2)21-20-9)14(15(22)23)19-16(24)17(7-8-17)11-5-3-4-6-12(11)18/h3-6,14H,7-8H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: VSOLOVKUCRFBTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.06716787
• LogD (pH = 7.4): -1.4964931
• Log P: 1.3071523
• 摩尔折射率: 85.4453 cm^3
• 极化性: 32.046513 Å^3
• 极化表面积: 95.08 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: 3
• Log P: 1.44
• LOG S: -2.85
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5