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

• ChemBase编号: 844894
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2nc(C#N)ccc2)CCC1)CC
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nn(c(=O)n1CC)CCN(C)C
• InChI: InChI=1S/C19H27N7O/c1-4-25-18(22-26(19(25)27)12-11-23(2)3)15-7-6-10-24(14-15)17-9-5-8-16(13-20)21-17/h5,8-9,15H,4,6-7,10-12,14H2,1-3H3
• InChIKey: NWXTYTVVLHMYDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.093062386
• LogD (pH = 7.4): 1.6755514
• Log P: 2.4153314
• 摩尔折射率: 105.3037 cm^3
• 极化性: 39.500114 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -3.14
• 极化表面积: 82.98 Å^2
• 可自由旋转的化学键: 6