3-(methylsulfanyl)-1-[2-(morpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

• ChemBase编号: 417898
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c12n(nc(c1)CN1CCOCC1)CCN(C(=O)CCSC)C2
• Canonical SMILES: CSCCC(=O)N1CCn2c(C1)cc(n2)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O2S/c1-22-9-2-15(20)18-3-4-19-14(12-18)10-13(16-19)11-17-5-7-21-8-6-17/h10H,2-9,11-12H2,1H3
• InChIKey: HVTWFKVVXYXNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-1-[2-(morpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• IUPAC传统名: 3-(methylsulfanyl)-1-[2-(morpholin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• 别名: 5-[3-(methylthio)propanoyl]-2-(4-morpholinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.011233632
• LogD (pH = 7.4): 0.17736244
• Log P: 0.18038467
• 摩尔折射率: 99.86 cm^3
• 极化性: 34.277306 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5