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

• ChemBase编号: 450765
• 分子式: C18H14N8O
• 平均质量: 358.35676
• 单一同位素质量: 358.12905711
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnn[nH]1)c1oc(c2[nH]ncc2)cc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccc(o1)c1[nH]ncc1)Cc1[nH]nnn1
• InChI: InChI=1S/C18H14N8O/c1-2-4-12(5-3-1)17-18(26(11-19-17)10-16-22-24-25-23-16)15-7-6-14(27-15)13-8-9-20-21-13/h1-9,11H,10H2,(H,20,21)(H,22,23,24,25)
• InChIKey: UGINKIMWASCMBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.684251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7144616
• LogD (pH = 7.4): -8.04848E-4
• Log P: 1.0279814
• 摩尔折射率: 100.8571 cm^3
• 极化性: 40.10213 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 5