2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 823566
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c1(c2c(c(nc(c3c[nH]c4c3cccc4)c2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N6/c1-27-20(12-6-7-12)17(11-25-27)14-8-19(26-21(23)15(14)9-22)16-10-24-18-5-3-2-4-13(16)18/h2-5,8,10-12,24H,6-7H2,1H3,(H2,23,26)
• InChIKey: HQCMLMWGPSFUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(1H-indol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(1H-indol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.817316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.20721
• LogD (pH = 7.4): 3.2074518
• Log P: 3.207455
• 摩尔折射率: 116.87 cm^3
• 极化性: 42.917942 Å^3
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.25
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3