2-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}-5-methyl-1H-1,3-benzodiazole

• ChemBase编号: 510543
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1(c(ncc1)C1CC=CCC1)Cc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)Cn1ccnc1C1CCC=CC1
• InChI: InChI=1S/C18H20N4/c1-13-7-8-15-16(11-13)21-17(20-15)12-22-10-9-19-18(22)14-5-3-2-4-6-14/h2-3,7-11,14H,4-6,12H2,1H3,(H,20,21)
• InChIKey: WIQLNJPXNFVIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}-5-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[2-(cyclohex-3-en-1-yl)imidazol-1-yl]methyl}-5-methyl-1H-1,3-benzodiazole
• 别名: 2-[(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)methyl]-5-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.316974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9976416
• LogD (pH = 7.4): 3.4107356
• Log P: 3.5504162
• 摩尔折射率: 88.5603 cm^3
• 极化性: 34.61386 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.29
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3