8-[4-(propan-2-yl)benzoyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 571042
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H21N3O/c1-13(2)14-4-6-15(7-5-14)17(21)19-8-3-9-20-12-18-10-16(20)11-19/h4-7,10,12-13H,3,8-9,11H2,1-2H3
• InChIKey: NEZVWOPLGIQEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(propan-2-yl)benzoyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(4-isopropylbenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(4-isopropylbenzoyl)-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): 1.679265
• LogD (pH = 7.4): 2.1218946
• Log P: 2.1543624
• 摩尔折射率: 84.3586 cm^3
• 极化性: 31.646309 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2