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

• ChemBase编号: 724456
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(C(NC(=O)c2ncccc2C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ncccc1C)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H16N4O3/c1-7-5-4-6-15-11(7)13(19)16-12(14(20)21)10-8(2)17-18-9(10)3/h4-6,12H,1-3H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: QYXHTKURBZIDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.925245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4733601
• LogD (pH = 7.4): -2.6613896
• Log P: 0.100357056
• 摩尔折射率: 76.4165 cm^3
• 极化性: 28.231937 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.77
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4