[({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl]dimethylamine

• ChemBase编号: 589561
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2)N(C)C
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)N(C)C)C1CCC1
• InChI: InChI=1S/C15H25N5O3S/c1-18(2)24(22,23)16-10-13-9-14-11-19(7-4-8-20(14)17-13)15(21)12-5-3-6-12/h9,12,16H,3-8,10-11H2,1-2H3
• InChIKey: CCKNPUBEKLQPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl]dimethylamine
• IUPAC传统名: [({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl]dimethylamine
• 别名: N'-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.430616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88541245
• LogD (pH = 7.4): -0.88573754
• Log P: -0.8853787
• 摩尔折射率: 102.1135 cm^3
• 极化性: 35.889538 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: -1.03
• LOG S: -2.22
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3