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

• ChemBase编号: 411777
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c12n(nc(c1)CNC(=O)CSCCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCSCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O2S/c1-2-9-25-13-17(23)19-11-15-10-16-12-21(7-4-8-22(16)20-15)18(24)14-5-3-6-14/h10,14H,2-9,11-13H2,1H3,(H,19,23)
• InChIKey: FFBGFMJZIRKAMB-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-(propylsulfanyl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propylsulfanyl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(propylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.821476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0173831
• LogD (pH = 7.4): 1.0174112
• Log P: 1.0174117
• 摩尔折射率: 111.7464 cm^3
• 极化性: 38.794125 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7