1-(1H-imidazol-4-ylmethyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-6-ol

• ChemBase编号: 616127
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nnnn1c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H20N8O/c25-15-10-22(9-13-8-17-12-18-13)6-7-23(11-15)16-19-20-21-24(16)14-4-2-1-3-5-14/h1-5,8,12,15,25H,6-7,9-11H2,(H,17,18)
• InChIKey: UZBZHFDBYLNYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4-diazepan-6-ol
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(1-phenyl-1H-tetrazol-5-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.897534
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.66282547
• LogD (pH = 7.4): 0.5982416
• Log P: 0.70722365
• 摩尔折射率: 95.9526 cm^3
• 极化性: 35.67823 Å^3
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -1.48
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 4