2-(2-chloro-6-methoxyphenyl)-2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 720949
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(CN(C(c2c(Cl)cccc2OC)C(=O)O)C)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1C(N(Cc1c(C)n[nH]c1C)C)C(=O)O)Cl
• InChI: InChI=1S/C16H20ClN3O3/c1-9-11(10(2)19-18-9)8-20(3)15(16(21)22)14-12(17)6-5-7-13(14)23-4/h5-7,15H,8H2,1-4H3,(H,18,19)(H,21,22)
• InChIKey: KEKBMLWNPVTKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxyphenyl)-2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: (2-chloro-6-methoxyphenyl)({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino})acetic acid
• 别名: (2-chloro-6-methoxyphenyl)[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.5626044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41032133
• LogD (pH = 7.4): -0.8626985
• Log P: 0.6324859
• 摩尔折射率: 89.7398 cm^3
• 极化性: 34.087803 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -6.9
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6