2-amino-6-(furan-2-yl)-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 372021
• 分子式: C20H15N5O
• 平均质量: 341.366
• 单一同位素质量: 341.12766013
• SMILES: c1(c2c(c(nc(c2)c2occc2)N)C#N)c(nn(c1)C)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1c1ccccc1)C)c1ccco1
• InChI: InChI=1S/C20H15N5O/c1-25-12-16(19(24-25)13-6-3-2-4-7-13)14-10-17(18-8-5-9-26-18)23-20(22)15(14)11-21/h2-10,12H,1H3,(H2,22,23)
• InChIKey: ZKTSAQMUTLKYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(furan-2-yl)-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(furan-2-yl)-4-(1-methyl-3-phenylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-furyl)-4-(1-methyl-3-phenyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.840393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.578618
• LogD (pH = 7.4): 3.5786839
• Log P: 3.5786846
• 摩尔折射率: 110.5955 cm^3
• 极化性: 40.802658 Å^3
• 极化表面积: 93.66 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.97
• 极化表面积: 93.66 Å^2
• 可自由旋转的化学键: 3