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

• ChemBase编号: 765185
• 分子式: C19H16N8O
• 平均质量: 372.38334
• 单一同位素质量: 372.14470717
• SMILES: c1(c2oc(c3[nH]ncc3)cc2)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(o1)c1[nH]ncc1)CCc1[nH]nnn1
• InChI: InChI=1S/C19H16N8O/c1-2-4-13(5-3-1)18-19(16-7-6-15(28-16)14-8-10-21-22-14)27(12-20-18)11-9-17-23-25-26-24-17/h1-8,10,12H,9,11H2,(H,21,22)(H,23,24,25,26)
• InChIKey: KTJJBATXUVLALW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 105.5565 cm^3
• 极化性: 41.86675 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 5.0284286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2152829
• LogD (pH = 7.4): 0.27172422
• Log P: 1.4481823