N,N-dimethyl-2-({[methyl(propan-2-yl)sulfamoyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 645761
• 分子式: C15H28N6O3S
• 平均质量: 372.48622
• 单一同位素质量: 372.19435979
• SMILES: S(=O)(=O)(N(C(C)C)C)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: CC(N(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C)C
• InChI: InChI=1S/C15H28N6O3S/c1-12(2)19(5)25(23,24)16-10-13-9-14-11-20(15(22)18(3)4)7-6-8-21(14)17-13/h9,12,16H,6-8,10-11H2,1-5H3
• InChIKey: ZMSCNIFFIWGLPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.10505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.222591
• LogD (pH = 7.4): -1.2233125
• Log P: -1.2225541
• 摩尔折射率: 107.7508 cm^3
• 极化性: 37.759182 Å^3
• 极化表面积: 90.78 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: -0.62
• LOG S: -2.7
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3