2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methoxy-6-methylphenyl)formamido]acetic acid

• ChemBase编号: 821727
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(NC(=O)c2c(OC)cccc2C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H19N3O4/c1-8-6-5-7-11(23-4)12(8)15(20)17-14(16(21)22)13-9(2)18-19-10(13)3/h5-7,14H,1-4H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: PSVFHVGITDFBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methoxy-6-methylphenyl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(2-methoxy-6-methylphenyl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[(2-methoxy-6-methylbenzoyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.643644
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6572243
• LogD (pH = 7.4): -1.955241
• Log P: 0.852385
• 摩尔折射率: 85.4086 cm^3
• 极化性: 31.630024 Å^3
• 极化表面积: 104.31 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: 5
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.44
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 5