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

• ChemBase编号: 642379
• 分子式: C21H22N8O
• 平均质量: 402.45238
• 单一同位素质量: 402.19165736
• SMILES: c1(n(nnn1)Cc1nc(n[nH]1)c1ccccc1)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H22N8O/c1-3-7-16(8-4-1)19(28-11-13-30-14-12-28)21-25-26-27-29(21)15-18-22-20(24-23-18)17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,22,23,24)
• InChIKey: RUSGLRAQJFIPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.930151
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9012809
• LogD (pH = 7.4): 2.9223113
• Log P: 2.9350178
• 摩尔折射率: 137.0489 cm^3
• 极化性: 43.232777 Å^3
• 极化表面积: 97.64 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: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.86
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6