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

• ChemBase编号: 770666
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)C(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(n1cnc(c1C1CC1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-3-11-24-19(20-12-22-24)14(2)23-13-21-17(18(23)16-9-10-16)15-7-5-4-6-8-15/h4-8,12-14,16H,3,9-11H2,1-2H3
• InChIKey: OGDZHLDTEZOXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(5-cyclopropyl-4-phenylimidazol-1-yl)ethyl]-1-propyl-1,2,4-triazole
• 别名: 5-[1-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-1-propyl-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): 3.1987174
• LogD (pH = 7.4): 3.7058249
• Log P: 3.7219326
• 摩尔折射率: 106.8004 cm^3
• 极化性: 37.39311 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.31
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6