2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-phenoxyphenyl)formamido]acetic acid

• ChemBase编号: 494425
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(NC(=O)c2cc(Oc3ccccc3)ccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc(c1)Oc1ccccc1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C20H19N3O4/c1-12-17(13(2)23-22-12)18(20(25)26)21-19(24)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,18H,1-2H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: FWLKNTVMOWOSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-phenoxyphenyl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(3-phenoxyphenyl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[(3-phenoxybenzoyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.763325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13730252
• LogD (pH = 7.4): -0.8765627
• Log P: 1.842318
• 摩尔折射率: 100.145 cm^3
• 极化性: 37.62754 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: 2.89
• LOG S: -4.33
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6