4,4,4-trifluoro-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide

• ChemBase编号: 382392
• 分子式: C16H25F3N4O
• 平均质量: 346.3911096
• 单一同位素质量: 346.1980461
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C16H25F3N4O/c1-12(2)10-22-6-3-7-23-14(11-22)8-13(21-23)9-20-15(24)4-5-16(17,18)19/h8,12H,3-7,9-11H2,1-2H3,(H,20,24)
• InChIKey: UGJHSDLVDXIZCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide
• 别名: 4,4,4-trifluoro-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.991582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1082253
• LogD (pH = 7.4): 0.645172
• Log P: 1.7565948
• 摩尔折射率: 97.4284 cm^3
• 极化性: 32.286163 Å^3
• 极化表面积: 50.16 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: 1.25
• LOG S: -2.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7