1-(1H-imidazol-2-ylmethyl)-5-(pentan-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 344958
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC)C)Cc1ncc[nH]1
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H22N4/c1-3-7-14(2)18-17(15-8-5-4-6-9-15)21-13-22(18)12-16-19-10-11-20-16/h4-6,8-11,13-14H,3,7,12H2,1-2H3,(H,19,20)
• InChIKey: CVVHQIQRCHAKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-5-(pentan-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-5-(pentan-2-yl)-4-phenylimidazole
• 别名: 1-(1H-imidazol-2-ylmethyl)-5-(1-methylbutyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.233805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.347263
• LogD (pH = 7.4): 3.6536183
• Log P: 3.766891
• 摩尔折射率: 88.9154 cm^3
• 极化性: 35.44339 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.45
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6