2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(3,4-difluorophenyl)methyl]acetamide

• ChemBase编号: 853603
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1cc(c(cc1)F)F)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-13-23-25(19(27)24(13)11-14-5-3-2-4-6-14)12-18(26)22-10-15-7-8-16(20)17(21)9-15/h2-9H,10-12H2,1H3,(H,22,26)
• InChIKey: DGJQYWCMKBPFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(3,4-difluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(3,4-difluorophenyl)methyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(3,4-difluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.816025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5165606
• LogD (pH = 7.4): 2.5165603
• Log P: 2.5165606
• 摩尔折射率: 95.4205 cm^3
• 极化性: 35.776882 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.37
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6