3-{4-phenyl-5-[5-(1H-1,2,4-triazol-5-ylsulfanyl)furan-2-yl]-1H-imidazol-1-yl}propan-1-ol

• ChemBase编号: 387630
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c2oc(Sc3ncn[nH]3)cc2)c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc(o1)Sc1ncn[nH]1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2S/c24-10-4-9-23-12-20-16(13-5-2-1-3-6-13)17(23)14-7-8-15(25-14)26-18-19-11-21-22-18/h1-3,5-8,11-12,24H,4,9-10H2,(H,19,21,22)
• InChIKey: FPCLUGGYGCDQFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.941601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6258974
• LogD (pH = 7.4): 2.1281874
• Log P: 2.6888132
• 摩尔折射率: 101.5082 cm^3
• 极化性: 40.56676 Å^3
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.41
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 7