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

• ChemBase编号: 771319
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c12n(nc(c1)CNC(=O)OCC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCOC(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O3/c1-2-23-16(22)17-10-13-9-14-11-19(7-4-8-20(14)18-13)15(21)12-5-3-6-12/h9,12H,2-8,10-11H2,1H3,(H,17,22)
• InChIKey: ZSQLKKUWBDJEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• IUPAC传统名: ethyl N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
• 别名: ethyl {[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: 13.809852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6043552
• LogD (pH = 7.4): 0.6043833
• Log P: 0.6043838
• 摩尔折射率: 96.3166 cm^3
• 极化性: 32.776268 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.02
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5