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

• ChemBase编号: 402982
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2c(C#N)cccc2)CCC1)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H24N6O/c1-23(2)13-17-21-22-18(24(17)3)15-8-6-10-25(12-15)19(26)16-9-5-4-7-14(16)11-20/h4-5,7,9,15H,6,8,10,12-13H2,1-3H3
• InChIKey: GSCSWNOJEXZTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile
• 别名: 2-[(3-{5-[(dimethylamino)methyl]-4-methyl-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): -0.20232695
• LogD (pH = 7.4): 0.7841394
• Log P: 0.8353264
• 摩尔折射率: 102.6717 cm^3
• 极化性: 37.815742 Å^3
• 极化表面积: 78.05 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: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -3.0
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4