4-(1-hydroxy-2-{4-[2-(5-methylfuran-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)phenol

• ChemBase编号: 670511
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(nnn(c1)CC(c1ccc(cc1)O)O)c1c(c2oc(cc2)C)cccc1
• Canonical SMILES: Oc1ccc(cc1)C(Cn1nnc(c1)c1ccccc1c1ccc(o1)C)O
• InChI: InChI=1S/C21H19N3O3/c1-14-6-11-21(27-14)18-5-3-2-4-17(18)19-12-24(23-22-19)13-20(26)15-7-9-16(25)10-8-15/h2-12,20,25-26H,13H2,1H3
• InChIKey: PEJGHOVFFPRSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-{4-[2-(5-methylfuran-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)phenol
• IUPAC传统名: 4-(1-hydroxy-2-{4-[2-(5-methylfuran-2-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)phenol
• 别名: 4-(1-hydroxy-2-{4-[2-(5-methyl-2-furyl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.471301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.750865
• LogD (pH = 7.4): 3.7472634
• Log P: 3.750912
• 摩尔折射率: 113.3154 cm^3
• 极化性: 41.23374 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.75
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5