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

• ChemBase编号: 474033
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccc(c1)F)C)CCCN(C2)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-4-5-14(19)8-17(12)18(25)20-10-15-9-16-11-22(13(2)24)6-3-7-23(16)21-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,25)
• InChIKey: HKROMKQKTSAZIX-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-methylbenzamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-fluoro-2-methylbenzamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-fluoro-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.435195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9141891
• LogD (pH = 7.4): 0.9142172
• Log P: 0.9142176
• 摩尔折射率: 103.8723 cm^3
• 极化性: 34.410736 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3