{1-cyclohexyl-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase编号: 332892
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nn(c(n1)CCn1nnnc1)C1CCCCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nn(c(n1)CCn1cnnn1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H23N7O/c26-17(14-7-3-1-4-8-14)18-20-16(11-12-24-13-19-22-23-24)25(21-18)15-9-5-2-6-10-15/h1,3-4,7-8,13,15,17,26H,2,5-6,9-12H2
• InChIKey: NERQDHBZLSVPLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.396124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3764207
• LogD (pH = 7.4): 2.3764548
• Log P: 2.3764598
• 摩尔折射率: 121.9498 cm^3
• 极化性: 36.750134 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6