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

• ChemBase编号: 783290
• 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)c2c(ccc(c2)C)C)CCC1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-6-14(2)17(9-13)18(23)19-11-15-10-16-12-21(26(3,24)25)7-4-8-22(16)20-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,19,23)
• InChIKey: SIWVBENRFYQZTB-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)-2,5-dimethylbenzamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylbenzamide
• 别名: 2,5-dimethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.184505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7799475
• LogD (pH = 7.4): 0.7799755
• Log P: 0.77997583
• 摩尔折射率: 112.2981 cm^3
• 极化性: 38.754616 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: 1.4
• LOG S: -3.14
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3