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

• ChemBase编号: 417888
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1c(ccc(c1)F)F)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1cc(F)ccc1F)c1ccccc1
• InChI: InChI=1S/C19H18F2N4O2/c1-2-24-18(13-6-4-3-5-7-13)23-25(19(24)27)12-17(26)22-11-14-10-15(20)8-9-16(14)21/h3-10H,2,11-12H2,1H3,(H,22,26)
• InChIKey: UMKSXBKJNMYUKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.772281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0030699
• LogD (pH = 7.4): 3.0030696
• Log P: 3.0030699
• 摩尔折射率: 96.227 cm^3
• 极化性: 35.767284 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: 1.2
• LOG S: -2.94
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6