3-(oxan-4-yl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 719653
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(c2oc(cc2)Cn2nccc2)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C15H17N5O2/c1-6-16-20(7-1)10-12-2-3-13(22-12)15-17-14(18-19-15)11-4-8-21-9-5-11/h1-3,6-7,11H,4-5,8-10H2,(H,17,18,19)
• InChIKey: XJRHBSMKSLLXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-[5-(pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole
• 别名: 5-[5-(1H-pyrazol-1-ylmethyl)-2-furyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.036015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5036057
• LogD (pH = 7.4): 1.41744
• Log P: 1.5049554
• 摩尔折射率: 103.1806 cm^3
• 极化性: 30.684855 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.89
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 4