5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 774620
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-25-14-17(11-20(25)27)22-21(28)19-12-18-15-24(9-6-10-26(18)23-19)13-16-7-4-3-5-8-16/h3-5,7-8,12,17H,2,6,9-11,13-15H2,1H3,(H,22,28)
• InChIKey: IPZQFOKGBXNXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.145462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6988496
• LogD (pH = 7.4): 0.7491995
• Log P: 0.936034
• 摩尔折射率: 119.3431 cm^3
• 极化性: 41.028667 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5