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

• ChemBase编号: 685396
• 分子式: C19H16FN3O4
• 平均质量: 369.3464432
• 单一同位素质量: 369.11248423
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(C(=O)O)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H16FN3O4/c1-27-14-8-4-11(5-9-14)15-10-16(23-22-15)18(24)21-17(19(25)26)12-2-6-13(20)7-3-12/h2-10,17H,1H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: KIXOMVJNBVBSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3969002
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6102489
• LogD (pH = 7.4): -0.70404714
• Log P: 2.7042663
• 摩尔折射率: 95.4843 cm^3
• 极化性: 36.91928 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: 1.95
• LOG S: -3.56
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6