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

• ChemBase编号: 339171
• 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)c2c(cc(cc2)F)C)CCC1)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H21FN4O3S/c1-12-8-13(18)4-5-16(12)17(23)19-10-14-9-15-11-21(26(2,24)25)6-3-7-22(15)20-14/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,23)
• InChIKey: DAGXDHAJVCSXGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.897935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4092281
• LogD (pH = 7.4): 0.40925604
• Log P: 0.4092564
• 摩尔折射率: 107.4733 cm^3
• 极化性: 36.73367 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.4
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3