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

• ChemBase编号: 593029
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c12n(nc(c1)CNC(=O)C(=O)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCC(=O)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-17(23)18(24)19-12-14-11-16-13-21(9-6-10-22(16)20-14)15-7-4-3-5-8-15/h11,15H,2-10,12-13H2,1H3,(H,19,24)
• InChIKey: FEYDSTGWBUQNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.241203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66553926
• LogD (pH = 7.4): 1.1085776
• Log P: 1.9660516
• 摩尔折射率: 104.6601 cm^3
• 极化性: 36.03133 Å^3
• 极化表面积: 67.23 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: 1.17
• LOG S: -2.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5