4-methanesulfonyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 762611
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H18N4O3S/c1-23(21,22)14-4-2-11(3-5-14)15(20)17-9-12-8-13-10-16-6-7-19(13)18-12/h2-5,8,16H,6-7,9-10H2,1H3,(H,17,20)
• InChIKey: LARMMIVSMYAAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.73438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6664238
• LogD (pH = 7.4): -0.99810034
• Log P: -0.5714992
• 摩尔折射率: 98.187 cm^3
• 极化性: 33.66698 Å^3
• 极化表面积: 93.09 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: 5
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.9
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4