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

• ChemBase编号: 608151
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(C#N)cc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H25N7/c1-16-23-9-12-28(16)15-20-24-25-21(26(20)2)19-7-10-27(11-8-19)14-18-5-3-17(13-22)4-6-18/h3-6,9,12,19H,7-8,10-11,14-15H2,1-2H3
• InChIKey: RUZURVAXUBQYQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.388251
• LogD (pH = 7.4): 0.16569413
• Log P: 1.3341705
• 摩尔折射率: 110.8587 cm^3
• 极化性: 41.14679 Å^3
• 极化表面积: 75.56 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: 0.9
• LOG S: -1.96
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 5