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

• ChemBase编号: 348504
• 分子式: C14H15N5O2S2
• 平均质量: 349.4312
• 单一同位素质量: 349.06671675
• SMILES: C(=O)(c1oc(cc1)CSc1[nH]cnn1)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C(c1nccs1)C
• InChI: InChI=1S/C14H15N5O2S2/c1-9(12-15-5-6-22-12)19(2)13(20)11-4-3-10(21-11)7-23-14-16-8-17-18-14/h3-6,8-9H,7H2,1-2H3,(H,16,17,18)
• InChIKey: AZJDOTVJKLJTJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97448415
• LogD (pH = 7.4): 0.9609259
• Log P: 0.97501576
• 摩尔折射率: 91.0591 cm^3
• 极化性: 33.483364 Å^3
• 极化表面积: 87.91 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: 1
• Log P: -0.17
• LOG S: -2.91
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6