2-(2,3-dimethoxy-5-methylphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 755182
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(N(Cc2cn(nc2)C)C)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N(Cc1cnn(c1)C)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O4/c1-11-6-13(16(24-5)14(7-11)23-4)15(17(21)22)19(2)9-12-8-18-20(3)10-12/h6-8,10,15H,9H2,1-5H3,(H,21,22)
• InChIKey: DBAHLRBWAGAUIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7180388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32293826
• LogD (pH = 7.4): -1.2970443
• Log P: -0.24050741
• 摩尔折射率: 101.9142 cm^3
• 极化性: 34.715332 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.49
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7