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

• ChemBase编号: 485400
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)CN1C(=O)CCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19(15-24-9-4-8-20(24)27)21-13-16-12-18-14-23(10-5-11-25(18)22-16)17-6-2-1-3-7-17/h12,17H,1-11,13-15H2,(H,21,26)
• InChIKey: MXILLNFEUGJWJV-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)acetamide
• 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)acetamide
• 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)acetamide

理论计算性质

JChem

• Acid pKa: 13.687892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2651405
• LogD (pH = 7.4): -0.49190554
• Log P: 0.3216918
• 摩尔折射率: 115.2827 cm^3
• 极化性: 40.12884 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: 0.33
• LOG S: -3.52
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5