2-[2-(3-chloro-4-hydroxyphenyl)acetamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 337748
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: c1(C(NC(=O)Cc2cc(c(cc2)O)Cl)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H16ClN3O4/c1-7-13(8(2)19-18-7)14(15(22)23)17-12(21)6-9-3-4-11(20)10(16)5-9/h3-5,14,20H,6H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: CEDJCVUUIZGRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 4
• Log P: 0.96
• LOG S: -1.91

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.93277
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.81636244
• LogD (pH = 7.4): -2.1606395
• Log P: 0.7481801
• 摩尔折射率: 84.7413 cm^3
• 极化性: 31.95962 Å^3
• 极化表面积: 115.31 Å^2