1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(1H-pyrrol-1-yl)pentan-1-one

• ChemBase编号: 558338
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(C(=O)C(n2cccc2)CCC)Cc2n(cnc2)CCC1
• Canonical SMILES: CCCC(C(=O)N1CCCn2c(C1)cnc2)n1cccc1
• InChI: InChI=1S/C16H22N4O/c1-2-6-15(18-7-3-4-8-18)16(21)19-9-5-10-20-13-17-11-14(20)12-19/h3-4,7-8,11,13,15H,2,5-6,9-10,12H2,1H3
• InChIKey: GVUMPAJOOZVWGR-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-(1H-pyrrol-1-yl)pentan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(pyrrol-1-yl)pentan-1-one
• 别名: 8-[2-(1H-pyrrol-1-yl)pentanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0940526
• LogD (pH = 7.4): 1.536695
• Log P: 1.5691692
• 摩尔折射率: 82.2706 cm^3
• 极化性: 31.492413 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.69
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4