1-ethyl-3-[(4-methoxyphenyl)methyl]-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 631045
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(nn1CC)Cc1ccc(cc1)OC)c1oc(cc1)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1ccc(o1)CN1CCCC1)CC
• InChI: InChI=1S/C21H26N4O2/c1-3-25-21(19-11-10-18(27-19)15-24-12-4-5-13-24)22-20(23-25)14-16-6-8-17(26-2)9-7-16/h6-11H,3-5,12-15H2,1-2H3
• InChIKey: CGZJTNAKVXLPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(4-methoxyphenyl)methyl]-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-[(4-methoxyphenyl)methyl]-5-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-1,2,4-triazole
• 别名: 1-ethyl-3-(4-methoxybenzyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-furyl]-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): 0.28422904
• LogD (pH = 7.4): 2.0016403
• Log P: 3.4345942
• 摩尔折射率: 128.1473 cm^3
• 极化性: 40.877693 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.27
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7