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

• ChemBase编号: 336821
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c2c(n(nc2)CC)C)c1)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)CC)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C19H20N6O2/c1-5-25-11(4)14(8-22-25)12-6-15(24-18(21)13(12)7-20)17-9(2)16(19(26)27)10(3)23-17/h6,8,23H,5H2,1-4H3,(H2,21,24)(H,26,27)
• InChIKey: MMYIQORTAGEBGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2293384
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.09872426
• LogD (pH = 7.4): -1.0397506
• Log P: 2.09179
• 摩尔折射率: 115.4221 cm^3
• 极化性: 40.036327 Å^3
• 极化表面积: 133.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.88
• 极化表面积: 133.61 Å^2