3-{5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 452217
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c25-20(22-11-13-26-14-12-22)8-7-17-15-19-16-23(9-4-10-24(19)21-17)18-5-2-1-3-6-18/h15,18H,1-14,16H2
• InChIKey: PDAJDUGVPGRFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 5-cyclohexyl-2-[3-(4-morpholinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• LogD (pH = 7.4): 0.507184
• Log P: 1.328351
• 摩尔折射率: 113.4671 cm^3
• 极化性: 39.602825 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2663239

Provided by Chembridge

• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0