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

• ChemBase编号: 751556
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(n(nnn1)Cc1n(ncn1)CCO)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: OCCn1ncnc1Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C17H22N8O2/c26-9-6-24-15(18-13-19-24)12-25-17(20-21-22-25)16(14-4-2-1-3-5-14)23-7-10-27-11-8-23/h1-5,13,16,26H,6-12H2
• InChIKey: GNHPRLGGLBNBRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382743
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.09929953
• LogD (pH = 7.4): -0.066354685
• Log P: -0.06591815
• 摩尔折射率: 123.1461 cm^3
• 极化性: 37.247932 Å^3
• 极化表面积: 107.01 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: 8
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.93
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 7