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

• ChemBase编号: 424268
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H28N4O3S/c1-2-3-10-25(23,24)18-12-15-11-16-13-20(8-5-9-21(16)19-15)17(22)14-6-4-7-14/h11,14,18H,2-10,12-13H2,1H3
• InChIKey: GTZHOHYGKPUONM-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)butane-1-sulfonamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butane-1-sulfonamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.9196415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59936935
• LogD (pH = 7.4): 0.5982504
• Log P: 0.5994118
• 摩尔折射率: 107.5428 cm^3
• 极化性: 38.023067 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.55
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6