N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-phenylpentanamide

• ChemBase编号: 343720
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)CCCCc1ccccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)CCCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-17(26)24-12-7-13-25-20(16-24)14-19(23-25)15-22-21(27)11-6-5-10-18-8-3-2-4-9-18/h2-4,8-9,14H,5-7,10-13,15-16H2,1H3,(H,22,27)
• InChIKey: HOBOEYXRSFKYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-phenylpentanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-phenylpentanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.513682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5719372
• LogD (pH = 7.4): 1.5719653
• Log P: 1.5719657
• 摩尔折射率: 116.4691 cm^3
• 极化性: 40.43513 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7