4-methyl-3-{[5-(4-phenyl-1H-imidazol-5-yl)furan-2-yl]sulfanyl}-4H-1,2,4-triazole

• ChemBase编号: 544818
• 分子式: C16H13N5OS
• 平均质量: 323.37232
• 单一同位素质量: 323.08408106
• SMILES: c1(n(cnn1)C)Sc1oc(c2c(nc[nH]2)c2ccccc2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H13N5OS/c1-21-10-19-20-16(21)23-13-8-7-12(22-13)15-14(17-9-18-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
• InChIKey: QQRVPUXBNJNHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{[5-(4-phenyl-1H-imidazol-5-yl)furan-2-yl]sulfanyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-{[5-(5-phenyl-3H-imidazol-4-yl)furan-2-yl]sulfanyl}-1,2,4-triazole
• 别名: 4-methyl-3-{[5-(4-phenyl-1H-imidazol-5-yl)-2-furyl]thio}-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 11.33827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.554313
• LogD (pH = 7.4): 2.621383
• Log P: 2.6223695
• 摩尔折射率: 90.66 cm^3
• 极化性: 36.286465 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.26
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4