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

• ChemBase编号: 390447
• 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)c2sc(cc2)CC)CCC1)C
• Canonical SMILES: CCc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S2/c1-3-14-5-6-15(24-14)16(21)17-10-12-9-13-11-19(25(2,22)23)7-4-8-20(13)18-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,17,21)
• InChIKey: DIXQJUAHURNAEX-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-2-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-2-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-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.332018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7564158
• LogD (pH = 7.4): 0.7564435
• Log P: 0.7564439
• 摩尔折射率: 108.6859 cm^3
• 极化性: 37.56424 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: 1.31
• LOG S: -3.11
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4