2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-propylpyridin-4-yl)formamido]acetic acid

• ChemBase编号: 482732
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(NC(=O)c2cc(ncc2)CCC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-4-5-12-8-11(6-7-17-12)15(21)18-14(16(22)23)13-9(2)19-20-10(13)3/h6-8,14H,4-5H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: XHJPTOODPAVJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-propylpyridin-4-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(2-propylpyridin-4-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[(2-propylisonicotinoyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8207498
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1082506
• LogD (pH = 7.4): -2.2847729
• Log P: 0.008611124
• 摩尔折射率: 85.5667 cm^3
• 极化性: 31.88392 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 1.6
• LOG S: -2.87
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6