3-cyclopropyl-1-(2,3-dimethylphenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 429445
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(nc(nc1CCn1cncc1)C1CC1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1nc(nc1CCn1cncc1)C1CC1
• InChI: InChI=1S/C18H21N5/c1-13-4-3-5-16(14(13)2)23-17(8-10-22-11-9-19-12-22)20-18(21-23)15-6-7-15/h3-5,9,11-12,15H,6-8,10H2,1-2H3
• InChIKey: DZIKBEFUWVVKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-[2-(imidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dimethylphenyl)-5-[2-(1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0341108
• LogD (pH = 7.4): 3.608734
• Log P: 3.6843476
• 摩尔折射率: 92.1903 cm^3
• 极化性: 34.700462 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.07
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5