diethyl({[5-methyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)furan-2-yl]methyl})amine

• ChemBase编号: 553889
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(c2nc(n[nH]2)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)c1[nH]nc(n1)C)C)CC
• InChI: InChI=1S/C13H20N4O/c1-5-17(6-2)8-11-7-12(9(3)18-11)13-14-10(4)15-16-13/h7H,5-6,8H2,1-4H3,(H,14,15,16)
• InChIKey: APUPTKBPTOYBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[5-methyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)furan-2-yl]methyl})amine
• IUPAC传统名: diethyl({[5-methyl-4-(5-methyl-2H-1,2,4-triazol-3-yl)furan-2-yl]methyl})amine
• 别名: N-ethyl-N-{[5-methyl-4-(3-methyl-1H-1,2,4-triazol-5-yl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 8.030431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1479266
• LogD (pH = 7.4): 0.474914
• Log P: 0.8650414
• 摩尔折射率: 84.226 cm^3
• 极化性: 27.650373 Å^3
• 极化表面积: 57.95 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: 2.35
• LOG S: -2.01
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5