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

• ChemBase编号: 338932
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(sc2)CC)CCC1)C
• Canonical SMILES: CCc1scc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S2/c1-3-15-7-12(11-24-15)16(21)17-9-13-8-14-10-19(25(2,22)23)5-4-6-20(14)18-13/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,21)
• InChIKey: BJMWTSIWTKVLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-3-carboxamide
• 别名: 5-ethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.92046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6239763
• LogD (pH = 7.4): 0.6240041
• Log P: 0.6240045
• 摩尔折射率: 108.9018 cm^3
• 极化性: 37.558926 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: 1.24
• LOG S: -3.05
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4