N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 828906
• 分子式: C16H14FN5O2S
• 平均质量: 359.3780632
• 单一同位素质量: 359.08522393
• SMILES: n1c(n[nH]c1)SCC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CSc1n[nH]cn1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C16H14FN5O2S/c17-12-5-1-2-6-13(12)24-15-11(4-3-7-18-15)8-19-14(23)9-25-16-20-10-21-22-16/h1-7,10H,8-9H2,(H,19,23)(H,20,21,22)
• InChIKey: NZAFLUZTVQVOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.061899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2253656
• LogD (pH = 7.4): 2.2163768
• Log P: 2.2255435
• 摩尔折射率: 93.8019 cm^3
• 极化性: 34.828186 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7