2-(dimethylamino)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid

• ChemBase编号: 600205
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(C(=O)O)N(C)C
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(C(=O)O)N(C)C
• InChI: InChI=1S/C15H19N3O3/c1-17(2)14(15(19)20)12-8-16-18(10-12)9-11-4-6-13(21-3)7-5-11/h4-8,10,14H,9H2,1-3H3,(H,19,20)
• InChIKey: ZRGIWAXEEWJKGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid
• IUPAC传统名: (dimethylamino)({1-[(4-methoxyphenyl)methyl]pyrazol-4-yl})acetic acid
• 别名: (dimethylamino)[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3267508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1284455
• LogD (pH = 7.4): -1.1513054
• Log P: -1.1282954
• 摩尔折射率: 90.4098 cm^3
• 极化性: 30.418655 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 1.31
• LOG S: -4.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6