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

• ChemBase编号: 388628
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c(C#N)cccc2)CC1)C)CC
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H25N5O/c1-3-24-18(21-22(2)19(24)25)12-15-8-10-23(11-9-15)14-17-7-5-4-6-16(17)13-20/h4-7,15H,3,8-12,14H2,1-2H3
• InChIKey: RDLLCJZTFCAMNZ-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}methyl)benzonitrile
• IUPAC传统名: 2-({4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1942281
• LogD (pH = 7.4): 1.9315649
• Log P: 2.5000982
• 摩尔折射率: 98.3432 cm^3
• 极化性: 37.394016 Å^3
• 极化表面积: 62.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.46
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 5