3-phenyl-7-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 848757
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12C(C(=O)N3CCc4n(c(nn4)c4ccccc4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H22N8O/c28-19(15-8-4-5-10-27-18(15)22-23-24-27)25-11-9-16-20-21-17(26(16)13-12-25)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
• InChIKey: AKSRTJQSFUUOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-phenyl-7-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 9-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9995124
• LogD (pH = 7.4): 0.9996553
• Log P: 0.9996571
• 摩尔折射率: 127.8192 cm^3
• 极化性: 39.29837 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.49
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2