5-(1,4-dioxan-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 737600
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(nn1CCc1[nH]cnc1)Cc1c(OC)cccc1)C1OCCOC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1COCCO1)CCc1cnc[nH]1
• InChI: InChI=1S/C19H23N5O3/c1-25-16-5-3-2-4-14(16)10-18-22-19(17-12-26-8-9-27-17)24(23-18)7-6-15-11-20-13-21-15/h2-5,11,13,17H,6-10,12H2,1H3,(H,20,21)
• InChIKey: LRJNBOHSEINXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxan-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(1,4-dioxan-2-yl)-1-[2-(3H-imidazol-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 5-(1,4-dioxan-2-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.432942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4414323
• LogD (pH = 7.4): 0.9668664
• Log P: 1.1444774
• 摩尔折射率: 111.9692 cm^3
• 极化性: 38.112568 Å^3
• 极化表面积: 87.08 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.64
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 7