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

• ChemBase编号: 374039
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c12n(nc(c1)CNC(=O)C(N1C(=O)CCC1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c1-16(25-11-5-9-20(25)27)21(28)22-14-17-13-19-15-24(10-6-12-26(19)23-17)18-7-3-2-4-8-18/h13,16,18H,2-12,14-15H2,1H3,(H,22,28)
• InChIKey: VIUSSXSAQZLPKU-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-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.626464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6963762
• LogD (pH = 7.4): 0.0768587
• Log P: 0.8904561
• 摩尔折射率: 119.7766 cm^3
• 极化性: 41.966568 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: 0.68
• LOG S: -2.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5