2-(benzenesulfonamidomethyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 585408
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ccccc1)N(C)C
• InChI: InChI=1S/C17H23N5O3S/c1-20(2)17(23)21-9-6-10-22-15(13-21)11-14(19-22)12-18-26(24,25)16-7-4-3-5-8-16/h3-5,7-8,11,18H,6,9-10,12-13H2,1-2H3
• InChIKey: OEFUQHWULRXFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzenesulfonamidomethyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-(benzenesulfonamidomethyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(phenylsulfonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.165619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12725557
• LogD (pH = 7.4): 0.12663157
• Log P: 0.12729134
• 摩尔折射率: 110.1643 cm^3
• 极化性: 38.395702 Å^3
• 极化表面积: 87.54 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: 0.65
• LOG S: -2.51
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3