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

• ChemBase编号: 521366
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(N(Cc2n[nH]c(c2)C)C)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1n[nH]c(c1)C)C)C(=O)O)OC
• InChI: InChI=1S/C16H21N3O4/c1-10-7-11(18-17-10)9-19(2)15(16(20)21)13-8-12(22-3)5-6-14(13)23-4/h5-8,15H,9H2,1-4H3,(H,17,18)(H,20,21)
• InChIKey: MFSIXRWMUFJTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.616067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3999945
• LogD (pH = 7.4): -1.7226319
• Log P: 0.031416554
• 摩尔折射率: 86.2845 cm^3
• 极化性: 32.956295 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: 2.39
• LOG S: -5.64
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7