2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)acetic acid

• ChemBase编号: 500246
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(NC(=O)c2ccc(OCC(=C)C)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-10(2)9-25-14-7-5-13(6-8-14)17(22)19-16(18(23)24)15-11(3)20-21-12(15)4/h5-8,16H,1,9H2,2-4H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: NOEBSUGAJDITDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)({4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8222656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4620609
• LogD (pH = 7.4): -1.547874
• Log P: 1.2039664
• 摩尔折射率: 93.8121 cm^3
• 极化性: 35.116035 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.56
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7