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

• ChemBase编号: 711509
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2c(c(nc(c3c(c(c([nH]3)C)C(=O)O)C)c2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C20H20N6O2/c1-9-16(20(27)28)10(2)24-17(9)15-6-12(13(7-21)19(22)25-15)14-8-23-26(3)18(14)11-4-5-11/h6,8,11,24H,4-5H2,1-3H3,(H2,22,25)(H,27,28)
• InChIKey: OYRXZZJARNTEDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.220638
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.16570944
• LogD (pH = 7.4): -0.9727925
• Log P: 2.1707547
• 摩尔折射率: 117.8669 cm^3
• 极化性: 41.14833 Å^3
• 极化表面积: 133.61 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: 3.29
• LOG S: -5.02
• 极化表面积: 133.61 Å^2
• 可自由旋转的化学键: 4