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

• ChemBase编号: 580625
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(C#N)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C21H23N7O/c1-2-28-19(14-26-12-9-23-15-26)24-25-20(28)16-7-10-27(11-8-16)21(29)18-6-4-3-5-17(18)13-22/h3-6,9,12,15-16H,2,7-8,10-11,14H2,1H3
• InChIKey: QJCCEEIDYSNYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}benzonitrile
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}benzonitrile
• 别名: 2-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): 0.39904177
• LogD (pH = 7.4): 0.86380005
• Log P: 0.9245093
• 摩尔折射率: 111.4957 cm^3
• 极化性: 40.789925 Å^3
• 极化表面积: 92.63 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: -0.2
• LOG S: -3.44
• 极化表面积: 92.63 Å^2
• 可自由旋转的化学键: 5