1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 653536
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(nn2c(c1)CN(C(=O)CSC(C)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)CSC(C)C
• InChI: InChI=1S/C17H27N5O2S/c1-13(2)25-12-16(23)21-8-9-22-14(11-21)10-15(18-22)17(24)20-6-4-19(3)5-7-20/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: XLPXSKOUCKXLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 2-(isopropylsulfanyl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(isopropylthio)acetyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1487416
• LogD (pH = 7.4): -0.042690802
• Log P: 0.028237171
• 摩尔折射率: 111.9797 cm^3
• 极化性: 38.28835 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4