5-(ethylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-carboxamide

• ChemBase编号: 713201
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1sc(cc1)SCC
• Canonical SMILES: CCSc1ccc(s1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H18N4OS2/c1-2-20-13-4-3-12(21-13)14(19)16-8-10-7-11-9-15-5-6-18(11)17-10/h3-4,7,15H,2,5-6,8-9H2,1H3,(H,16,19)
• InChIKey: KNHRONFBRSNJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.720762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5466072
• LogD (pH = 7.4): 1.1217159
• Log P: 1.5483167
• 摩尔折射率: 97.7899 cm^3
• 极化性: 33.081783 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.28
• LOG S: -2.65
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5