6-methyl-2-{[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyridine-3-carbonitrile

• ChemBase编号: 728502
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(n(cnn1)CCC)C(Nc1c(C#N)ccc(n1)C)C
• Canonical SMILES: CCCn1cnnc1C(Nc1nc(C)ccc1C#N)C
• InChI: InChI=1S/C14H18N6/c1-4-7-20-9-16-19-14(20)11(3)18-13-12(8-15)6-5-10(2)17-13/h5-6,9,11H,4,7H2,1-3H3,(H,17,18)
• InChIKey: UFERMVOSNVETLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]amino}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]amino}nicotinonitrile

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.79
• LOG S: -2.12
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.1947222
• LogD (pH = 7.4): 1.2006874
• Log P: 1.200764
• 摩尔折射率: 80.4953 cm^3
• 极化性: 28.82762 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.9882555
• 质子受体: 5
• 质子供体: 1