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

• ChemBase编号: 657961
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: n1(c(n[nH]c1=O)C(OC(C)C)C)Cc1occc1
• Canonical SMILES: CC(OC(c1n[nH]c(=O)n1Cc1ccco1)C)C
• InChI: InChI=1S/C12H17N3O3/c1-8(2)18-9(3)11-13-14-12(16)15(11)7-10-5-4-6-17-10/h4-6,8-9H,7H2,1-3H3,(H,14,16)
• InChIKey: HFVCCGZTAKMVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.055738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6164514
• LogD (pH = 7.4): 1.6077933
• Log P: 1.6165631
• 摩尔折射率: 65.1805 cm^3
• 极化性: 25.022394 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.44
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5