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

• ChemBase编号: 745211
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C14H16N6O2S/c1-9-5-15-12(18-9)6-20(2)13(21)11-4-3-10(22-11)7-23-14-16-8-17-19-14/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17,19)
• InChIKey: XQQKEHLTIPHFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.902911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8834837
• LogD (pH = 7.4): -0.33585498
• Log P: -0.23964112
• 摩尔折射率: 88.9031 cm^3
• 极化性: 32.418224 Å^3
• 极化表面积: 103.7 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: 2
• Log P: -0.72
• LOG S: -2.32
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 6