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

• ChemBase编号: 359434
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c12n(nc(c1)CNC(=O)CSc1ccccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4OS/c26-21(16-27-20-9-5-2-6-10-20)22-14-17-13-19-15-24(11-12-25(19)23-17)18-7-3-1-4-8-18/h2,5-6,9-10,13,18H,1,3-4,7-8,11-12,14-16H2,(H,22,26)
• InChIKey: RZKDQXQPJHDKBL-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-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.824502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71405846
• LogD (pH = 7.4): 2.4230309
• Log P: 2.9077945
• 摩尔折射率: 122.2272 cm^3
• 极化性: 43.06631 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6