3-cyclopropyl-1-phenyl-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 482600
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccc(o1)CSc1nnc[nH]1)C1CC1
• InChI: InChI=1S/C18H16N6OS/c1-2-4-13(5-3-1)24-17(21-16(23-24)12-6-7-12)15-9-8-14(25-15)10-26-18-19-11-20-22-18/h1-5,8-9,11-12H,6-7,10H2,(H,19,20,22)
• InChIKey: HEZSOQJKSGVHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.51

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.834157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0772424
• LogD (pH = 7.4): 3.0633776
• Log P: 3.077602
• 摩尔折射率: 113.2064 cm^3
• 极化性: 38.828304 Å^3
• 极化表面积: 85.42 Å^2