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

• ChemBase编号: 529538
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n12nc(cc1CNCC2)CNC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19N5OS/c1-22-14-5-3-2-4-13(14)18-15(21)17-9-11-8-12-10-16-6-7-20(12)19-11/h2-5,8,16H,6-7,9-10H2,1H3,(H2,17,18,21)
• InChIKey: NZZUFYBCVOGSRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.560599
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8249483
• LogD (pH = 7.4): 0.8433588
• Log P: 1.2699339
• 摩尔折射率: 101.4036 cm^3
• 极化性: 33.873093 Å^3
• 极化表面积: 70.98 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: 3
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.03
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4