3-{5-[2-(propylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 638462
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C2)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-2-11-25-14-18(24)21-9-10-22-16(13-21)12-15(19-22)5-6-17(23)20-7-3-4-8-20/h12H,2-11,13-14H2,1H3
• InChIKey: NBBXWYWWEQRWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(propylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(propylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-[(propylthio)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70939213
• LogD (pH = 7.4): 0.70943946
• Log P: 0.70944005
• 摩尔折射率: 112.1272 cm^3
• 极化性: 38.795506 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7