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

• ChemBase编号: 717779
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(CN(C(c2c(OC)cccc2OC)C(=O)O)C)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1C(N(Cc1c(C)n[nH]c1C)C)C(=O)O)OC
• InChI: InChI=1S/C17H23N3O4/c1-10-12(11(2)19-18-10)9-20(3)16(17(21)22)15-13(23-4)7-6-8-14(15)24-5/h6-8,16H,9H2,1-5H3,(H,18,19)(H,21,22)
• InChIKey: AVTZDSAAEHYGGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.534392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.51138556
• LogD (pH = 7.4): -1.629085
• Log P: -0.40062505
• 摩尔折射率: 91.3982 cm^3
• 极化性: 34.71337 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 2.68
• LOG S: -5.99
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7