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

• ChemBase编号: 366337
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(C(NC(=O)c2c(ccc(c2)C)Cl)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-7-4-5-11(16)10(6-7)14(20)17-13(15(21)22)12-8(2)18-19-9(12)3/h4-6,13H,1-3H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: TUOHWVSDORFUCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6494117
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.11456269
• LogD (pH = 7.4): -1.1909304
• Log P: 1.6173812
• 摩尔折射率: 83.7502 cm^3
• 极化性: 31.019157 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.72
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4