N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methylphenyl)acetamide

• ChemBase编号: 715179
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(Cc1ccccc1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-14-6-3-4-7-15(14)10-18(23)19-12-16-11-17-13-21(26(2,24)25)8-5-9-22(17)20-16/h3-4,6-7,11H,5,8-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: MMDLBIYMZSVPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-methylphenyl)acetamide
• 别名: 2-(2-methylphenyl)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.84891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24669169
• LogD (pH = 7.4): 0.24671936
• Log P: 0.24671985
• 摩尔折射率: 111.3083 cm^3
• 极化性: 39.039173 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.35
• LOG S: -3.55
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4