2-(methylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyridine-3-carboxamide

• ChemBase编号: 368193
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N5OS/c1-21-14-12(3-2-4-16-14)13(20)17-8-10-7-11-9-15-5-6-19(11)18-10/h2-4,7,15H,5-6,8-9H2,1H3,(H,17,20)
• InChIKey: XQTBJDRWURBPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyridine-3-carboxamide
• 别名: 2-(methylthio)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.2506275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5020121
• LogD (pH = 7.4): 0.1665895
• Log P: 0.5931945
• 摩尔折射率: 95.0989 cm^3
• 极化性: 31.662561 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.36
• LOG S: -1.72
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4