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

• ChemBase编号: 426213
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c12n(nc(c1)CNC(=O)CSC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CSCC(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O2S/c1-23-11-15(21)17-9-13-8-14-10-19(6-3-7-20(14)18-13)16(22)12-4-2-5-12/h8,12H,2-7,9-11H2,1H3,(H,17,21)
• InChIKey: LADLIYUGEGCGTD-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)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.715639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24183069
• LogD (pH = 7.4): 0.2418588
• Log P: 0.24185935
• 摩尔折射率: 102.4246 cm^3
• 极化性: 35.12108 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5