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

• ChemBase编号: 621646
• 分子式: C13H14N6O2S2
• 平均质量: 350.41926
• 单一同位素质量: 350.06196572
• SMILES: c1(c(nns1)C)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1snnc1C
• InChI: InChI=1S/C13H14N6O2S2/c1-8-11(23-18-16-8)5-19(2)12(20)10-4-3-9(21-10)6-22-13-14-7-15-17-13/h3-4,7H,5-6H2,1-2H3,(H,14,15,17)
• InChIKey: TZSOTZRYHRLLLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5264824
• LogD (pH = 7.4): 0.5127597
• Log P: 0.5268395
• 摩尔折射率: 90.7034 cm^3
• 极化性: 32.610134 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.47
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6