2-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazole

• ChemBase编号: 372270
• 分子式: C17H16ClFN4O
• 平均质量: 346.7865432
• 单一同位素质量: 346.09966705
• SMILES: c1(n(Cc2n(C3CC3)cnc2)ccn1)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nccn1Cc1cncn1C1CC1
• InChI: InChI=1S/C17H16ClFN4O/c1-24-16-14(18)6-11(7-15(16)19)17-21-4-5-22(17)9-13-8-20-10-23(13)12-2-3-12/h4-8,10,12H,2-3,9H2,1H3
• InChIKey: NOYOECBDETXPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(3-cyclopropylimidazol-4-yl)methyl]imidazole
• 别名: 2-(3-chloro-5-fluoro-4-methoxyphenyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8414243
• LogD (pH = 7.4): 2.811812
• Log P: 2.9075422
• 摩尔折射率: 100.0483 cm^3
• 极化性: 34.40019 Å^3
• 极化表面积: 44.87 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: 1.89
• LOG S: -3.34
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5