3-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 735293
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(c2c(c(nc(c3cc([nH]n3)C(=O)O)c2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C16H15N7O2/c1-3-23-7-11(8(2)22-23)9-4-12(19-15(18)10(9)6-17)13-5-14(16(24)25)21-20-13/h4-5,7H,3H2,1-2H3,(H2,18,19)(H,20,21)(H,24,25)
• InChIKey: QUZXUVCSMNZUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)pyridin-2-yl]-2H-pyrazole-3-carboxylic acid
• 别名: 3-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5305562
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.7680225
• LogD (pH = 7.4): -2.1387126
• Log P: 0.9855013
• 摩尔折射率: 103.2296 cm^3
• 极化性: 35.636322 Å^3
• 极化表面积: 146.5 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: 6
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.35
• 极化表面积: 146.5 Å^2
• 可自由旋转的化学键: 4