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

• ChemBase编号: 836637
• 分子式: C18H14N8O
• 平均质量: 358.35676
• 单一同位素质量: 358.12905711
• SMILES: c1(nnn(c1)Cc1c(n2ncnc2)cccc1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1ccc(c(c1)Cn1nnc(c1)c1ccc(o1)c1n[nH]cc1)n1cncn1
• InChI: InChI=1S/C18H14N8O/c1-2-4-16(26-12-19-11-21-26)13(3-1)9-25-10-15(23-24-25)18-6-5-17(27-18)14-7-8-20-22-14/h1-8,10-12H,9H2,(H,20,22)
• InChIKey: LFRLCPWSTKBBCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.53

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.073309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4944775
• LogD (pH = 7.4): 2.494583
• Log P: 2.494585
• 摩尔折射率: 110.951 cm^3
• 极化性: 39.41609 Å^3
• 极化表面积: 103.24 Å^2