1-[(1-cyclohexyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 721173
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(nc(nn1C1CCCCC1)C1CCCC1)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1nc(nn1C1CCCCC1)C1CCCC1
• InChI: InChI=1S/C16H25N7/c1-12-18-20-21-22(12)11-15-17-16(13-7-5-6-8-13)19-23(15)14-9-3-2-4-10-14/h13-14H,2-11H2,1H3
• InChIKey: KBRMDNPJRSRUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(2-cyclohexyl-5-cyclopentyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,2,3,4-tetrazole
• 别名: 1-[(1-cyclohexyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.881042
• LogD (pH = 7.4): 2.8811166
• Log P: 2.8811176
• 摩尔折射率: 112.2322 cm^3
• 极化性: 33.101643 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.43
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4