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

• ChemBase编号: 788537
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c12n(nc(c1)CNC(=O)CC(F)(F)F)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CC(F)(F)F)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C16H21F3N4O2/c17-16(18,19)8-14(24)20-9-12-7-13-10-22(5-2-6-23(13)21-12)15(25)11-3-1-4-11/h7,11H,1-6,8-10H2,(H,20,24)
• InChIKey: ODGSLMSYENBGTK-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)-3,3,3-trifluoropropanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3,3-trifluoropropanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 9.721171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69319564
• LogD (pH = 7.4): 0.69140095
• Log P: 0.6932477
• 摩尔折射率: 95.5038 cm^3
• 极化性: 31.473179 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: 0.41
• LOG S: -2.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5