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

• ChemBase编号: 527372
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1c(n(nc1C1CC1)CCC)CC(n1c(ncc1)C)C
• Canonical SMILES: CCCn1nc(nc1CC(n1ccnc1C)C)C1CC1
• InChI: InChI=1S/C15H23N5/c1-4-8-20-14(17-15(18-20)13-5-6-13)10-11(2)19-9-7-16-12(19)3/h7,9,11,13H,4-6,8,10H2,1-3H3
• InChIKey: GJGSKUKSIJNYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(2-methylimidazol-1-yl)propyl]-1-propyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-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): 1.4268315
• LogD (pH = 7.4): 2.2842317
• Log P: 2.5245118
• 摩尔折射率: 90.7817 cm^3
• 极化性: 29.952335 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: 0.99
• LOG S: -2.04
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6