N-(pyridin-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 335404
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1cccnc1
• InChI: InChI=1S/C14H13N5O2S/c20-13(16-7-10-2-1-5-15-6-10)12-4-3-11(21-12)8-22-14-17-9-18-19-14/h1-6,9H,7-8H2,(H,16,20)(H,17,18,19)
• InChIKey: AFKIIIQPPXOWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(pyridin-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.838299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15670222
• LogD (pH = 7.4): 0.21394387
• Log P: 0.23294379
• 摩尔折射率: 84.9762 cm^3
• 极化性: 31.06621 Å^3
• 极化表面积: 96.7 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: 2
• Log P: -0.28
• LOG S: -1.27
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6