2-(3-chlorophenyl)-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazole

• ChemBase编号: 476515
• 分子式: C15H15ClN4S
• 平均质量: 318.8244
• 单一同位素质量: 318.07059518
• SMILES: c1(n(ccn1)CCSc1n(ccn1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nccn1CCSc1nccn1C
• InChI: InChI=1S/C15H15ClN4S/c1-19-7-5-18-15(19)21-10-9-20-8-6-17-14(20)12-3-2-4-13(16)11-12/h2-8,11H,9-10H2,1H3
• InChIKey: LBFDSNIDAOUWNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9138782
• LogD (pH = 7.4): 3.6443334
• Log P: 3.6669755
• 摩尔折射率: 98.1918 cm^3
• 极化性: 34.10715 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.48
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5