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

• ChemBase编号: 554854
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C#N)ccc2)CC1)Cn1cncc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H23N7/c1-25-19(14-27-10-7-22-15-27)23-24-20(25)18-5-8-26(9-6-18)13-17-4-2-3-16(11-17)12-21/h2-4,7,10-11,15,18H,5-6,8-9,13-14H2,1H3
• InChIKey: YPNKTXHDXPBHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({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): -1.9592246
• LogD (pH = 7.4): 0.27876064
• Log P: 1.2111057
• 摩尔折射率: 106.418 cm^3
• 极化性: 39.38309 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