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

• ChemBase编号: 850744
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCN(C2)C(=O)CSc1ccncc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)CSc1ccncc1
• InChI: InChI=1S/C20H25N5O2S/c26-19(23-9-1-2-10-23)4-3-16-13-17-14-24(11-12-25(17)22-16)20(27)15-28-18-5-7-21-8-6-18/h5-8,13H,1-4,9-12,14-15H2
• InChIKey: IHMPOTHOUWNGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(pyridin-4-ylsulfanyl)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-(pyridin-4-ylsulfanyl)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-[(4-pyridinylthio)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 18.769768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.007887012
• LogD (pH = 7.4): 0.09260928
• Log P: 0.09409872
• 摩尔折射率: 120.5737 cm^3
• 极化性: 41.95049 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.56
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6