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

• ChemBase编号: 623181
• 分子式: C18H14N8O
• 平均质量: 358.35676
• 单一同位素质量: 358.12905711
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(c2oc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: c1ccc(cc1)n1nnnc1Cn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H14N8O/c1-2-4-13(5-3-1)26-17(22-23-24-26)12-25-11-10-19-18(25)16-7-6-15(27-16)14-8-9-20-21-14/h1-11H,12H2,(H,20,21)
• InChIKey: IQCFHVRPYNEMCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.32
• 极化表面积: 103.24 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.106266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1791046
• LogD (pH = 7.4): 2.2547193
• Log P: 2.2557936
• 摩尔折射率: 110.6056 cm^3
• 极化性: 38.74167 Å^3
• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 5