1-[(4-ethylphenyl)methyl]-5-[5-(methoxymethyl)furan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 829976
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(n(ncn1)Cc1ccc(cc1)CC)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)c1ncnn1Cc1ccc(cc1)CC
• InChI: InChI=1S/C17H19N3O2/c1-3-13-4-6-14(7-5-13)10-20-17(18-12-19-20)16-9-8-15(22-16)11-21-2/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: PTCBYQAGAMFJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-5-[5-(methoxymethyl)furan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazole
• 别名: 1-(4-ethylbenzyl)-5-[5-(methoxymethyl)-2-furyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.27784
• LogD (pH = 7.4): 3.2778442
• Log P: 3.2778442
• 摩尔折射率: 107.3274 cm^3
• 极化性: 32.730644 Å^3
• 极化表面积: 53.08 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: 0
• Log P: 2.88
• LOG S: -3.83
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6