1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-(2-methylpropyl)-4-phenyl-1H-imidazole

• ChemBase编号: 634943
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: n1c(c(n(c1)CCSc1n(ccn1)C)CC(C)C)c1ccccc1
• Canonical SMILES: CC(Cc1n(CCSc2nccn2C)cnc1c1ccccc1)C
• InChI: InChI=1S/C19H24N4S/c1-15(2)13-17-18(16-7-5-4-6-8-16)21-14-23(17)11-12-24-19-20-9-10-22(19)3/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: ZIJHAFFREUBLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-(2-methylpropyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-(2-methylpropyl)-4-phenylimidazole
• 别名: 5-isobutyl-1-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7388568
• LogD (pH = 7.4): 4.4989963
• Log P: 4.5249076
• 摩尔折射率: 101.8729 cm^3
• 极化性: 40.258755 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.4
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7