2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[4-(dimethylamino)phenyl]formamido}acetic acid

• ChemBase编号: 695290
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(NC(=O)c2ccc(N(C)C)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CN(c1ccc(cc1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H20N4O3/c1-9-13(10(2)19-18-9)14(16(22)23)17-15(21)11-5-7-12(8-6-11)20(3)4/h5-8,14H,1-4H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: HDWDPUGURQJIAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8189075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9862105
• LogD (pH = 7.4): -2.2214127
• Log P: 0.23331863
• 摩尔折射率: 88.3328 cm^3
• 极化性: 32.144356 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.49
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5