N-phenyl-5-[2-(propan-2-ylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 540050
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nn2c(c1)CN(C(=O)CSC(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(SCC(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H22N4O2S/c1-13(2)25-12-17(23)21-8-9-22-15(11-21)10-16(20-22)18(24)19-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: UUTYHXUCFHBOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(propan-2-ylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[2-(isopropylsulfanyl)acetyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(isopropylthio)acetyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9750094
• LogD (pH = 7.4): 1.975007
• Log P: 1.9750099
• 摩尔折射率: 112.5913 cm^3
• 极化性: 38.03953 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5