1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 843319
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1(C(C(=O)N2Cc3n(cnc3)CCC2)c2ccccc2)nnnc1
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N7O/c24-16(21-7-4-8-22-11-17-9-14(22)10-21)15(23-12-18-19-20-23)13-5-2-1-3-6-13/h1-3,5-6,9,11-12,15H,4,7-8,10H2
• InChIKey: VUDYSQLDBWUCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 8-[phenyl(1H-tetrazol-1-yl)acetyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4294674
• LogD (pH = 7.4): 0.013174883
• Log P: 0.045649014
• 摩尔折射率: 100.8307 cm^3
• 极化性: 32.94863 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.22
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3