5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}furan-2-carboxamide

• ChemBase编号: 777642
• 分子式: C17H15F3N4O2S
• 平均质量: 396.3868096
• 单一同位素质量: 396.0867814
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCc2cc(C(F)(F)F)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2S/c18-17(19,20)12-3-1-2-11(8-12)6-7-21-15(25)14-5-4-13(26-14)9-27-16-22-10-23-24-16/h1-5,8,10H,6-7,9H2,(H,21,25)(H,22,23,24)
• InChIKey: VVSCSPWISPWZFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6167698
• LogD (pH = 7.4): 2.603046
• Log P: 2.617126
• 摩尔折射率: 97.8618 cm^3
• 极化性: 34.965714 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.99
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7