4-(furan-2-ylmethyl)-3-[1-(morpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 741282
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: n1(c(n[nH]c1=O)C(N1CCOCC1)C)Cc1occc1
• Canonical SMILES: CC(c1n[nH]c(=O)n1Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C13H18N4O3/c1-10(16-4-7-19-8-5-16)12-14-15-13(18)17(12)9-11-3-2-6-20-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,15,18)
• InChIKey: KGEMWFPNJKGHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-3-[1-(morpholin-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(furan-2-ylmethyl)-5-[1-(morpholin-4-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(2-furylmethyl)-5-(1-morpholin-4-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.341643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6426522
• LogD (pH = 7.4): 0.6850996
• Log P: 0.6902997
• 摩尔折射率: 72.0632 cm^3
• 极化性: 27.66798 Å^3
• 极化表面积: 70.31 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: 0.78
• LOG S: -1.9
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4