N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase编号: 846988
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-6-14(2)18(9-13)26(24,25)19-11-16-10-17-12-21(15(3)23)7-4-8-22(17)20-16/h5-6,9-10,19H,4,7-8,11-12H2,1-3H3
• InChIKey: DUFFJWQEJSIPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylbenzenesulfonamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,5-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.400223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0402952
• LogD (pH = 7.4): 1.0399429
• Log P: 1.0403275
• 摩尔折射率: 111.7766 cm^3
• 极化性: 38.930016 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3