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

• ChemBase编号: 621070
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c12n(nc(c1)CNS(=O)(=O)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C15H24N4O3S/c1-2-23(21,22)16-10-13-9-14-11-18(7-4-8-19(14)17-13)15(20)12-5-3-6-12/h9,12,16H,2-8,10-11H2,1H3
• InChIKey: PMFOJNIRCCFPMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.304339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3677131
• LogD (pH = 7.4): -0.36815894
• Log P: -0.3676793
• 摩尔折射率: 98.4178 cm^3
• 极化性: 34.3601 Å^3
• 极化表面积: 84.3 Å^2