2-(3-acetyl-1H-indol-1-yl)-1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}butan-1-one

• ChemBase编号: 415176
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1Cc2n(nc(c2)C)CCC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C22H26N4O2/c1-4-20(25-14-19(16(3)27)18-8-5-6-9-21(18)25)22(28)24-10-7-11-26-17(13-24)12-15(2)23-26/h5-6,8-9,12,14,20H,4,7,10-11,13H2,1-3H3
• InChIKey: TZBVMXISMIUGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}butan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}butan-1-one
• 别名: 1-(1-{1-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]propyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.712282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1543667
• LogD (pH = 7.4): 2.1551402
• Log P: 2.1551502
• 摩尔折射率: 120.0435 cm^3
• 极化性: 42.646763 Å^3
• 极化表面积: 60.13 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4