1-({5-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]-2-methoxyphenyl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 841330
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(n(Cc2occc2)ccn1)c1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1nccn1Cc1ccco1
• InChI: InChI=1S/C18H17N5O2/c1-24-17-5-4-14(9-15(17)10-23-13-19-12-21-23)18-20-6-7-22(18)11-16-3-2-8-25-16/h2-9,12-13H,10-11H2,1H3
• InChIKey: RVTQXOWHXCEJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]-2-methoxyphenyl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-({5-[1-(furan-2-ylmethyl)imidazol-2-yl]-2-methoxyphenyl}methyl)-1,2,4-triazole
• 别名: 1-{5-[1-(2-furylmethyl)-1H-imidazol-2-yl]-2-methoxybenzyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5961182
• LogD (pH = 7.4): 2.1743033
• Log P: 2.196084
• 摩尔折射率: 115.1679 cm^3
• 极化性: 35.42588 Å^3
• 极化表面积: 70.9 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.93
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 6