2-(2-chloro-6-fluoro-3-methylphenyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazole

• ChemBase编号: 327652
• 分子式: C17H16ClFN4
• 平均质量: 330.7871432
• 单一同位素质量: 330.10475243
• SMILES: c1(c2c(c(ccc2F)C)Cl)n(Cc2n(C3CC3)cnc2)ccn1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1Cc1cncn1C1CC1)Cl)C
• InChI: InChI=1S/C17H16ClFN4/c1-11-2-5-14(19)15(16(11)18)17-21-6-7-22(17)9-13-8-20-10-23(13)12-3-4-12/h2,5-8,10,12H,3-4,9H2,1H3
• InChIKey: HZDRJROULZDQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluoro-3-methylphenyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(2-chloro-6-fluoro-3-methylphenyl)-1-[(3-cyclopropylimidazol-4-yl)methyl]imidazole
• 别名: 2-(2-chloro-6-fluoro-3-methylphenyl)-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7914398
• LogD (pH = 7.4): 3.4956818
• Log P: 3.578635
• 摩尔折射率: 98.6263 cm^3
• 极化性: 33.61871 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: 1.04
• LOG S: -2.5
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4