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

• ChemBase编号: 733219
• 分子式: C16H13ClN4S
• 平均质量: 328.81922
• 单一同位素质量: 328.05494512
• SMILES: c1(c(c2c(s1)cccc2)Cl)Cn1c(c2n(ccn2)C)ncc1
• Canonical SMILES: Clc1c(sc2c1cccc2)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C16H13ClN4S/c1-20-8-6-18-15(20)16-19-7-9-21(16)10-13-14(17)11-4-2-3-5-12(11)22-13/h2-9H,10H2,1H3
• InChIKey: PRTGZJPVUHKKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylimidazol-2-yl)imidazole
• 别名: 1-[(3-chloro-1-benzothien-2-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): 3.8025458
• LogD (pH = 7.4): 3.9211695
• Log P: 3.922955
• 摩尔折射率: 109.3696 cm^3
• 极化性: 34.71623 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