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

• ChemBase编号: 583142
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(CN(C(c2c(nccc2)OCC)C(=O)O)C)c([nH]nc1C)C
• Canonical SMILES: CCOc1ncccc1C(N(Cc1c(C)n[nH]c1C)C)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-5-23-15-12(7-6-8-17-15)14(16(21)22)20(4)9-13-10(2)18-19-11(13)3/h6-8,14H,5,9H2,1-4H3,(H,18,19)(H,21,22)
• InChIKey: OWWOOLCWWRLRTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.48928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.73872334
• LogD (pH = 7.4): -1.7538819
• Log P: -0.65338653
• 摩尔折射率: 87.8402 cm^3
• 极化性: 33.141533 Å^3
• 极化表面积: 91.34 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: 2.61
• LOG S: -5.82
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7