N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 547593
• 分子式: C16H13F2N5O3
• 平均质量: 361.3029264
• 单一同位素质量: 361.09864574
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C16H13F2N5O3/c17-10-3-4-12(11(18)6-10)26-15-9(2-1-5-19-15)8-20-14(24)7-13-21-16(25)23-22-13/h1-6H,7-8H2,(H,20,24)(H2,21,22,23,25)
• InChIKey: ZLDZQXQZWWJXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.467361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.635565
• LogD (pH = 7.4): 1.6031563
• Log P: 1.6360527
• 摩尔折射率: 85.6714 cm^3
• 极化性: 32.098408 Å^3
• 极化表面积: 104.71 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: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.91
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 6