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

• ChemBase编号: 529473
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c12n(nc(c1)CNC(=O)OCCCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-3-10-25-18(24)19-12-15-11-16-13-21(8-5-9-22(16)20-15)17(23)14-6-4-7-14/h11,14H,2-10,12-13H2,1H3,(H,19,24)
• InChIKey: XSQASXRRBOWUNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5714463
• LogD (pH = 7.4): 1.5714744
• Log P: 1.5714749
• 摩尔折射率: 105.4416 cm^3
• 极化性: 36.44205 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7