1-(cyclohexylmethyl)-5-[(1-methylpyrrolidin-2-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 434449
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(n(ncn1)CC1CCCCC1)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1Cc1ncnn1CC1CCCCC1
• InChI: InChI=1S/C15H26N4/c1-18-9-5-8-14(18)10-15-16-12-17-19(15)11-13-6-3-2-4-7-13/h12-14H,2-11H2,1H3
• InChIKey: FZVYRPYHKXFCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(1-methylpyrrolidin-2-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-[(1-methylpyrrolidin-2-yl)methyl]-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): -0.50815547
• LogD (pH = 7.4): 1.184395
• Log P: 2.54601
• 摩尔折射率: 89.6608 cm^3
• 极化性: 30.102283 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4