N-[2-(4-methylbenzenesulfonyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 861003
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCCS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCNC(=O)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N4O3S/c1-13-3-5-15(6-4-13)25(23,24)10-8-19-17(22)16-11-14-12-18-7-2-9-21(14)20-16/h3-6,11,18H,2,7-10,12H2,1H3,(H,19,22)
• InChIKey: LJTKGGGMCONTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylbenzenesulfonyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(4-methylbenzenesulfonyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-{2-[(4-methylphenyl)sulfonyl]ethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9177198
• LogD (pH = 7.4): -0.18390414
• Log P: 0.53569734
• 摩尔折射率: 107.2236 cm^3
• 极化性: 37.27306 Å^3
• 极化表面积: 93.09 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.36
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5