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

• ChemBase编号: 837289
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C17H19N5O2S/c1-3-12-4-5-13(18-8-12)9-22(2)16(23)15-7-6-14(24-15)10-25-17-19-11-20-21-17/h4-8,11H,3,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: KXTTXIXSLKXGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.836643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4447166
• LogD (pH = 7.4): 1.4789877
• Log P: 1.4960818
• 摩尔折射率: 98.9929 cm^3
• 极化性: 36.489853 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.71
• LOG S: -1.11
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7