2-{3-cyclopentyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 757658
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1ccc(n2nnnc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)n1cnnn1)C1CCCC1
• InChI: InChI=1S/C16H19N7O/c24-10-9-22-16(18-15(19-22)12-3-1-2-4-12)13-5-7-14(8-6-13)23-11-17-20-21-23/h5-8,11-12,24H,1-4,9-10H2
• InChIKey: JUUUIQJBKRZBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-cyclopentyl-5-[4-(1H-tetrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.385031
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0654333
• LogD (pH = 7.4): 2.0654957
• Log P: 2.0654967
• 摩尔折射率: 113.6899 cm^3
• 极化性: 34.47607 Å^3
• 极化表面积: 94.54 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: 1
• Log P: 1.57
• LOG S: -2.91
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5