N-(3-ethylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase编号: 447908
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H20N4O/c1-2-13-5-3-6-14(9-13)18-16(21)19-7-4-8-20-12-17-10-15(20)11-19/h3,5-6,9-10,12H,2,4,7-8,11H2,1H3,(H,18,21)
• InChIKey: MXABSYGWBSHNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC传统名: N-(3-ethylphenyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• 别名: N-(3-ethylphenyl)-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.379578
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4458373
• LogD (pH = 7.4): 1.8884221
• Log P: 1.9208679
• 摩尔折射率: 84.2713 cm^3
• 极化性: 31.147926 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.45
• LOG S: -2.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2