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

• ChemBase编号: 825470
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: n1nn(cc1c1ccc(C#N)cc1)CCSCc1c(nc[nH]1)C
• Canonical SMILES: N#Cc1ccc(cc1)c1nnn(c1)CCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H16N6S/c1-12-16(19-11-18-12)10-23-7-6-22-9-15(20-21-22)14-4-2-13(8-17)3-5-14/h2-5,9,11H,6-7,10H2,1H3,(H,18,19)
• InChIKey: XUHGYHBHYNQQDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3206844
• LogD (pH = 7.4): 2.0500693
• Log P: 2.09946
• 摩尔折射率: 103.1697 cm^3
• 极化性: 35.72412 Å^3
• 极化表面积: 83.18 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 6