2-(1-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole

• ChemBase编号: 832405
• 分子式: C17H17ClN4
• 平均质量: 312.79668
• 单一同位素质量: 312.11417424
• SMILES: c1(c2n(ccn2)C)n(CC2(CC2)c2ccc(cc2)Cl)ccn1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C17H17ClN4/c1-21-10-8-19-15(21)16-20-9-11-22(16)12-17(6-7-17)13-2-4-14(18)5-3-13/h2-5,8-11H,6-7,12H2,1H3
• InChIKey: MIWSHJYPPMREFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-chlorophenyl)cyclopropyl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(1-{[1-(4-chlorophenyl)cyclopropyl]methyl}imidazol-2-yl)-1-methylimidazole
• 别名: 1-{[1-(4-chlorophenyl)cyclopropyl]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): 3.3576887
• LogD (pH = 7.4): 3.4805393
• Log P: 3.4823997
• 摩尔折射率: 108.0679 cm^3
• 极化性: 33.244495 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.67
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4