N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(ethylsulfanyl)propanamide

• ChemBase编号: 459007
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c12n(nc(c1)CNC(=O)CCSCC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCSCCC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H30N4OS/c1-2-24-11-8-18(23)19-13-15-12-17-14-21(9-10-22(17)20-15)16-6-4-3-5-7-16/h12,16H,2-11,13-14H2,1H3,(H,19,23)
• InChIKey: KNBXQSIBDAZABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(ethylsulfanyl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(ethylsulfanyl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(ethylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.491137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03377347
• LogD (pH = 7.4): 1.7427461
• Log P: 2.2275095
• 摩尔折射率: 111.7008 cm^3
• 极化性: 39.01118 Å^3
• 极化表面积: 50.16 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: 1.72
• LOG S: -3.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7