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

• ChemBase编号: 787130
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(NC(=O)c2c(OCC(=C)C)cccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-10(2)9-25-14-8-6-5-7-13(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: QYNNVKPXJBCUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8956122
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.34487638
• LogD (pH = 7.4): -1.5274105
• Log P: 1.2580348
• 摩尔折射率: 93.8121 cm^3
• 极化性: 35.118668 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: 2.1
• LOG S: -3.5
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7