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

• ChemBase编号: 438935
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(n(ccn1)CCSCc1c(nc[nH]1)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H17N5S/c1-13-16(21-12-20-13)11-23-8-7-22-6-5-19-17(22)15-4-2-3-14(9-15)10-18/h2-6,9,12H,7-8,11H2,1H3,(H,20,21)
• InChIKey: NNYGFYVESXBWGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7954537
• LogD (pH = 7.4): 2.080298
• Log P: 2.1493764
• 摩尔折射率: 104.0982 cm^3
• 极化性: 35.92034 Å^3
• 极化表面积: 70.29 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 6