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

• ChemBase编号: 698671
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cc2ccc(F)cc2)CCC1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H21FN4O3S/c1-26(24,25)21-7-2-8-22-16(12-21)10-15(20-22)11-19-17(23)9-13-3-5-14(18)6-4-13/h3-6,10H,2,7-9,11-12H2,1H3,(H,19,23)
• InChIKey: DEVWZPSULYBNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.099622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.124027774
• LogD (pH = 7.4): -0.12400073
• Log P: -0.1239996
• 摩尔折射率: 106.4835 cm^3
• 极化性: 37.010323 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.24
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4