N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(methylsulfanyl)propanamide

• ChemBase编号: 789041
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12n(nc(c1)CNC(=O)CCSC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CSCCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O2S/c1-24-9-6-16(22)18-11-14-10-15-12-20(7-3-8-21(15)19-14)17(23)13-4-2-5-13/h10,13H,2-9,11-12H2,1H3,(H,18,22)
• InChIKey: KKSJIKXRXHVUIM-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)-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(methylsulfanyl)propanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.267022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68639934
• LogD (pH = 7.4): 0.68642765
• Log P: 0.686428
• 摩尔折射率: 107.0256 cm^3
• 极化性: 36.95385 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6