1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-[2-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase编号: 729560
• 分子式: C18H17F3N4
• 平均质量: 346.3495896
• 单一同位素质量: 346.14053122
• SMILES: c1(n(CC2(CC2)Cn2cncc2)ccn1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1c1nccn1CC1(CC1)Cn1cncc1)(F)F
• InChI: InChI=1S/C18H17F3N4/c19-18(20,21)15-4-2-1-3-14(15)16-23-8-10-25(16)12-17(5-6-17)11-24-9-7-22-13-24/h1-4,7-10,13H,5-6,11-12H2
• InChIKey: WMRUHLUFMBGRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-[2-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-[2-(trifluoromethyl)phenyl]imidazole
• 别名: 1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-[2-(trifluoromethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4315147
• LogD (pH = 7.4): 3.3738225
• Log P: 3.4559064
• 摩尔折射率: 98.7478 cm^3
• 极化性: 33.13537 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 6