2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 568992
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(=O)n(nc1CC1CCN(c2c(c(cc(n2)C)C)C#N)CC1)C)CC
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)Cc1nn(c(=O)n1CC)C)C
• InChI: InChI=1S/C19H26N6O/c1-5-25-17(22-23(4)19(25)26)11-15-6-8-24(9-7-15)18-16(12-20)13(2)10-14(3)21-18/h10,15H,5-9,11H2,1-4H3
• InChIKey: CWKLNQJDWFMNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6422005
• LogD (pH = 7.4): 2.687709
• Log P: 2.688322
• 摩尔折射率: 102.0184 cm^3
• 极化性: 37.815693 Å^3
• 极化表面积: 75.83 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.82
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 4