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

• ChemBase编号: 445802
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C22H27N7/c1-3-29-21(16-28-12-9-24-17(28)2)25-26-22(29)20-7-10-27(11-8-20)15-19-6-4-5-18(13-19)14-23/h4-6,9,12-13,20H,3,7-8,10-11,15-16H2,1-2H3
• InChIKey: XOCRVWDKILXSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 3-[(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]benzonitrile
• 别名: 3-[(4-{4-ethyl-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): -1.9572948
• LogD (pH = 7.4): 0.59902185
• Log P: 1.6909784
• 摩尔折射率: 115.6073 cm^3
• 极化性: 42.988125 Å^3
• 极化表面积: 75.56 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: 1.43
• LOG S: -2.52
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 6