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

• ChemBase编号: 838033
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(C(C(=O)O)N(CCc2cn(nc2)C)C)c(Cl)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N(CCc1cnn(c1)C)C)C(=O)O)Cl
• InChI: InChI=1S/C16H20ClN3O3/c1-19(8-7-11-9-18-20(2)10-11)15(16(21)22)14-12(17)5-4-6-13(14)23-3/h4-6,9-10,15H,7-8H2,1-3H3,(H,21,22)
• InChIKey: MHLWVLIFRLHQEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8439882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22708946
• LogD (pH = 7.4): -0.3036292
• Log P: -0.22650844
• 摩尔折射率: 99.9696 cm^3
• 极化性: 34.091213 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.63
• LOG S: -5.98
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7