[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxolan-2-ylmethyl)propylamine

• ChemBase编号: 738097
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(ncnn1CC)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1ncnn1CC)CC1CCCO1
• InChI: InChI=1S/C13H24N4O/c1-3-7-16(9-12-6-5-8-18-12)10-13-14-11-15-17(13)4-2/h11-12H,3-10H2,1-2H3
• InChIKey: UGPYLTZIPMFBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](oxolan-2-ylmethyl)propylamine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](oxolan-2-ylmethyl)propylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.032484204
• LogD (pH = 7.4): 1.2793993
• Log P: 1.3838768
• 摩尔折射率: 84.2811 cm^3
• 极化性: 27.919971 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.01
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7