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

• ChemBase编号: 658571
• 分子式: C12H12N6O2S2
• 平均质量: 336.39268
• 单一同位素质量: 336.04631565
• SMILES: n1c(scc1CNC(=O)c1oc(cc1)CSc1[nH]cnn1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C12H12N6O2S2/c13-11-17-7(4-21-11)3-14-10(19)9-2-1-8(20-9)5-22-12-15-6-16-18-12/h1-2,4,6H,3,5H2,(H2,13,17)(H,14,19)(H,15,16,18)
• InChIKey: KYOJMQHOZMYFDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 122.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.37

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.835692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.013305562
• LogD (pH = 7.4): 0.030252954
• Log P: 0.046204936
• 摩尔折射率: 85.993 cm^3
• 极化性: 30.993675 Å^3
• 极化表面积: 122.72 Å^2