2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetic acid

• ChemBase编号: 759279
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N(Cc1cnccc1)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N(Cc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-23(12-16-4-3-9-21-10-16)19(20(25)26)17-11-22-24(14-17)13-15-5-7-18(27-2)8-6-15/h3-11,14,19H,12-13H2,1-2H3,(H,25,26)
• InChIKey: WQXQHTNDFDEQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetic acid
• IUPAC传统名: {1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}[methyl(pyridin-3-ylmethyl)amino]acetic acid
• 别名: [1-(4-methoxybenzyl)-1H-pyrazol-4-yl][methyl(pyridin-3-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.43411538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.617568
• LogD (pH = 7.4): -0.71062225
• Log P: -0.6182409
• 摩尔折射率: 112.8655 cm^3
• 极化性: 39.10205 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8