2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile

• ChemBase编号: 837267
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(C#N)cccc2)CC1)CN(C)C)CC
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H26N6O/c1-4-26-18(14-24(2)3)22-23-19(26)15-9-11-25(12-10-15)20(27)17-8-6-5-7-16(17)13-21/h5-8,15H,4,9-12,14H2,1-3H3
• InChIKey: OGTJNWNSZVEAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile
• 别名: 2-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0016340952
• LogD (pH = 7.4): 0.98541456
• Log P: 1.0362269
• 摩尔折射率: 107.5743 cm^3
• 极化性: 39.65481 Å^3
• 极化表面积: 78.05 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: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.52
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 5