3-cyclopropyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 601358
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(n(nc1C1CC1)Cc1c(C)cccc1)Cn1c(c(nc1)C)C
• Canonical SMILES: Cc1ccccc1Cn1nc(nc1Cn1cnc(c1C)C)C1CC1
• InChI: InChI=1S/C19H23N5/c1-13-6-4-5-7-17(13)10-24-18(21-19(22-24)16-8-9-16)11-23-12-20-14(2)15(23)3/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: GZMHAMKTMDUFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[(4,5-dimethylimidazol-1-yl)methyl]-1-[(2-methylphenyl)methyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1-(2-methylbenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 摩尔折射率: 107.3452 cm^3
• 极化性: 35.78381 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3330972
• LogD (pH = 7.4): 3.2678466
• Log P: 3.4252782

Provided by Chembridge

• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.71