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

• ChemBase编号: 537506
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(nc(n(n1)CCCC)CNC)c1oc(cc1)C
• Canonical SMILES: CNCc1nc(nn1CCCC)c1ccc(o1)C
• InChI: InChI=1S/C13H20N4O/c1-4-5-8-17-12(9-14-3)15-13(16-17)11-7-6-10(2)18-11/h6-7,14H,4-5,8-9H2,1-3H3
• InChIKey: DGGMCAUNLONNOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13237557
• LogD (pH = 7.4): 1.6011539
• Log P: 2.19426
• 摩尔折射率: 93.5358 cm^3
• 极化性: 27.665737 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.86
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6