[1-(2-chlorophenyl)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl]dimethylamine

• ChemBase编号: 551960
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(c2n(ccn2)C)n(CC(c2c(Cl)cccc2)N(C)C)ccn1
• Canonical SMILES: CN(C(c1ccccc1Cl)Cn1ccnc1c1nccn1C)C
• InChI: InChI=1S/C17H20ClN5/c1-21(2)15(13-6-4-5-7-14(13)18)12-23-11-9-20-17(23)16-19-8-10-22(16)3/h4-11,15H,12H2,1-3H3
• InChIKey: UAAHIYBQMRVRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-chlorophenyl)-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl]dimethylamine
• IUPAC传统名: [1-(2-chlorophenyl)-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]ethyl]dimethylamine
• 别名: 1-(2-chlorophenyl)-N,N-dimethyl-2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6869825
• LogD (pH = 7.4): 2.5039978
• Log P: 2.9929025
• 摩尔折射率: 113.9347 cm^3
• 极化性: 35.580723 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.54
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5