4-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 777265
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H21N3O2/c1-19(2,24)9-8-15-4-6-16(7-5-15)18(23)21-10-3-11-22-14-20-12-17(22)13-21/h4-7,12,14,24H,3,10-11,13H2,1-2H3
• InChIKey: CXMIIVJVUWTRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-[4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.709609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8379018
• LogD (pH = 7.4): 1.2805313
• Log P: 1.3129992
• 摩尔折射率: 91.6726 cm^3
• 极化性: 34.921772 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3