1-cyclohexyl-3-methyl-5-(1-methyl-1H-pyrrol-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 823133
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: c1(n(nc(n1)C)C1CCCCC1)c1n(ccc1)C
• Canonical SMILES: Cc1nn(c(n1)c1cccn1C)C1CCCCC1
• InChI: InChI=1S/C14H20N4/c1-11-15-14(13-9-6-10-17(13)2)18(16-11)12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8H2,1-2H3
• InChIKey: RZKPUJRAUSFCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-methyl-5-(1-methyl-1H-pyrrol-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazole
• 别名: 1-cyclohexyl-3-methyl-5-(1-methyl-1H-pyrrol-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0680788
• LogD (pH = 7.4): 3.0681157
• Log P: 3.0681162
• 摩尔折射率: 94.4087 cm^3
• 极化性: 27.990036 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.13
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2