N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylbenzamide

• ChemBase编号: 583256
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-5-3-6-14(9-13)17(22)18-11-15-10-16-12-20(25(2,23)24)7-4-8-21(16)19-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,18,22)
• InChIKey: QLORSCIRQDCCKJ-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)-3-methylbenzamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylbenzamide
• 别名: 3-methyl-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: 14.871533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2665262
• LogD (pH = 7.4): 0.2665541
• Log P: 0.26655447
• 摩尔折射率: 107.2569 cm^3
• 极化性: 36.995148 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: 0.94
• LOG S: -2.65
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3