1-cyclohexyl-3-methyl-5-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,4-triazole

• ChemBase编号: 658282
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: n1(c(nc(n1)C)CCC(N1CCCC1)C)C1CCCCC1
• Canonical SMILES: CC(N1CCCC1)CCc1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C17H30N4/c1-14(20-12-6-7-13-20)10-11-17-18-15(2)19-21(17)16-8-4-3-5-9-16/h14,16H,3-13H2,1-2H3
• InChIKey: FMGKFSIWIYJLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-methyl-5-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-methyl-5-[3-(pyrrolidin-1-yl)butyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-3-methyl-5-(3-pyrrolidin-1-ylbutyl)-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): -0.22683673
• LogD (pH = 7.4): 1.2182589
• Log P: 3.2306724
• 摩尔折射率: 99.058 cm^3
• 极化性: 33.708317 Å^3
• 极化表面积: 33.95 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: 3.12
• LOG S: -2.98
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5