2-{1-[(5-chloro-1-benzothiophen-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-imidazole

• ChemBase编号: 338044
• 分子式: C16H13ClN4S
• 平均质量: 328.81922
• 单一同位素质量: 328.05494512
• SMILES: c1(c2n(ccn2)C)n(Cc2c3c(sc2)ccc(c3)Cl)ccn1
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C16H13ClN4S/c1-20-6-4-18-15(20)16-19-5-7-21(16)9-11-10-22-14-3-2-12(17)8-13(11)14/h2-8,10H,9H2,1H3
• InChIKey: DDVAMDZOAHSLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-chloro-1-benzothiophen-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{1-[(5-chloro-1-benzothiophen-3-yl)methyl]imidazol-2-yl}-1-methylimidazole
• 别名: 1-[(5-chloro-1-benzothien-3-yl)methyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.669432
• LogD (pH = 7.4): 3.7887185
• Log P: 3.7905157
• 摩尔折射率: 109.5855 cm^3
• 极化性: 34.687332 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 5.22
• LOG S: -6.06
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3