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

• ChemBase编号: 657324
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(C#N)cc2)CC1)Cn1cncc1)C
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H23N7/c1-25-19(14-27-11-8-22-15-27)23-24-20(25)18-6-9-26(10-7-18)13-17-4-2-16(12-21)3-5-17/h2-5,8,11,15,18H,6-7,9-10,13-14H2,1H3
• InChIKey: BDIZAKBXWHLPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 4-({4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 4-({4-[5-(1H-imidazol-1-ylmethyl)-4-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): -2.0318422
• LogD (pH = 7.4): 0.2037286
• Log P: 1.2111057
• 摩尔折射率: 106.418 cm^3
• 极化性: 39.38304 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: 0.82
• LOG S: -1.79
• 极化表面积: 75.56 Å^2
• 可自由旋转的化学键: 5