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

• ChemBase编号: 752649
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(nc(n1)COc1cc(OC)ccc1)C1CCCCC1)Cn1nnnc1
• Canonical SMILES: COc1cccc(c1)OCc1nn(c(n1)Cn1cnnn1)C1CCCCC1
• InChI: InChI=1S/C18H23N7O2/c1-26-15-8-5-9-16(10-15)27-12-17-20-18(11-24-13-19-22-23-24)25(21-17)14-6-3-2-4-7-14/h5,8-10,13-14H,2-4,6-7,11-12H2,1H3
• InChIKey: HUKNRTWJFRCORQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3796175
• LogD (pH = 7.4): 2.3796308
• Log P: 2.379631
• 摩尔折射率: 123.6156 cm^3
• 极化性: 37.592953 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 7