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

• ChemBase编号: 481909
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C16H27N5O3S/c1-3-19(2)25(23,24)17-11-14-10-15-12-20(8-5-9-21(15)18-14)16(22)13-6-4-7-13/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: TWMBGJAVTKGWRK-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](ethyl)methylamine
• IUPAC传统名: [({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl](ethyl)methylamine
• 别名: N'-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.254383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5286065
• LogD (pH = 7.4): -0.5291088
• Log P: -0.5285708
• 摩尔折射率: 106.8621 cm^3
• 极化性: 37.720417 Å^3
• 极化表面积: 87.54 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: -0.49
• LOG S: -2.79
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4