4-({1-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3,4-tetrazol-5-yl}(phenyl)methyl)morpholine

• ChemBase编号: 429535
• 分子式: C22H24N8O
• 平均质量: 416.47896
• 单一同位素质量: 416.20730743
• SMILES: c1(n(nnn1)Cc1nc(n[nH]1)Cc1ccccc1)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C22H24N8O/c1-3-7-17(8-4-1)15-19-23-20(25-24-19)16-30-22(26-27-28-30)21(18-9-5-2-6-10-18)29-11-13-31-14-12-29/h1-10,21H,11-16H2,(H,23,24,25)
• InChIKey: KWKLAIGSMPCLEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.439965
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8634145
• LogD (pH = 7.4): 2.860554
• Log P: 2.8977957
• 摩尔折射率: 130.9841 cm^3
• 极化性: 44.318886 Å^3
• 极化表面积: 97.64 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: 1
• Log P: 1.77
• LOG S: -2.74
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7