4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase编号: 555558
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(n(nc1C)CCCn1c(ncc1)c1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)c1nccn1CCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N5O2/c1-12-19-13(2)22(20-12)9-4-8-21-10-7-18-17(21)14-5-6-15(23)16(11-14)24-3/h5-7,10-11,23H,4,8-9H2,1-3H3
• InChIKey: ZBDHFEFICWVYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol
• IUPAC传统名: 4-{1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]imidazol-2-yl}-2-methoxyphenol
• 别名: 4-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.632104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2848951
• LogD (pH = 7.4): 1.8909888
• Log P: 1.916411
• 摩尔折射率: 113.5522 cm^3
• 极化性: 34.94211 Å^3
• 极化表面积: 77.99 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: 1
• Log P: 1.04
• LOG S: -2.48
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 6