2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamido}acetic acid

• ChemBase编号: 491089
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(C(C(=O)O)NC(=O)COc2c(nc(cc2)C)CC)c([nH]nc1C)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-5-12-13(7-6-9(2)18-12)25-8-14(22)19-16(17(23)24)15-10(3)20-21-11(15)4/h6-7,16H,5,8H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: MQURBCLTYFKBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.851445
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6788006
• LogD (pH = 7.4): -2.7018018
• Log P: -1.6105505
• 摩尔折射率: 90.8488 cm^3
• 极化性: 34.56644 Å^3
• 极化表面积: 117.2 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: 3
• Log P: 1.55
• LOG S: -3.05
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 7