N-(2-fluoroethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 630694
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)NCCF
• Canonical SMILES: FCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C19H19FN4O3/c1-27-16-9-7-15(8-10-16)24-19(26)23(13-17(25)21-12-11-20)18(22-24)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,21,25)
• InChIKey: QFHWZRHSCPBSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide
• IUPAC传统名: N-(2-fluoroethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamide
• 别名: N-(2-fluoroethyl)-2-[1-(4-methoxyphenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.995488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3376617
• LogD (pH = 7.4): 2.3376617
• Log P: 2.3376617
• 摩尔折射率: 97.274 cm^3
• 极化性: 36.75228 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.03
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7