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

• ChemBase编号: 359635
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccc(c1)F)OC)CCCN(C2)C(=O)C
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)F
• InChI: InChI=1S/C18H21FN4O3/c1-12(24)22-6-3-7-23-15(11-22)9-14(21-23)10-20-18(25)16-8-13(19)4-5-17(16)26-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,25)
• InChIKey: CPTXHKQIAMWHJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.284656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24309653
• LogD (pH = 7.4): 0.24312408
• Log P: 0.24312493
• 摩尔折射率: 105.2943 cm^3
• 极化性: 35.20477 Å^3
• 极化表面积: 76.46 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: 0.57
• LOG S: -2.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4