N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(propan-2-ylsulfanyl)acetamide

• ChemBase编号: 522837
• 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)CSC(C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CSC(C)C
• InChI: InChI=1S/C18H30N4OS/c1-14(2)24-13-18(23)19-11-15-10-17-12-21(8-9-22(17)20-15)16-6-4-3-5-7-16/h10,14,16H,3-9,11-13H2,1-2H3,(H,19,23)
• InChIKey: XXHPEBOZJDGQDQ-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)-2-(propan-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(isopropylsulfanyl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(isopropylthio)acetamide

理论计算性质

JChem

• 极化性: 39.014984 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.993312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09799798
• LogD (pH = 7.4): 1.6109744
• Log P: 2.095738
• 摩尔折射率: 111.5678 cm^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.4