1-{3-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methoxy]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 788069
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(nnnc1)c1cc(OCc2n(ncn2)C2CCCCC2)ccc1
• Canonical SMILES: C1CCC(CC1)n1ncnc1COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C16H19N7O/c1-2-5-13(6-3-1)23-16(17-11-19-23)10-24-15-8-4-7-14(9-15)22-12-18-20-21-22/h4,7-9,11-13H,1-3,5-6,10H2
• InChIKey: YRNFEFWYVJVILA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1912277
• LogD (pH = 7.4): 2.1912491
• Log P: 2.1912494
• 摩尔折射率: 102.4874 cm^3
• 极化性: 33.950924 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.23
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5