3-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one

• ChemBase编号: 617983
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(nc(n(n1)CCO)CCC(=O)c1ccccc1)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1CCC(=O)c1ccccc1)c1ccc(o1)C
• InChI: InChI=1S/C18H19N3O3/c1-13-7-9-16(24-13)18-19-17(21(20-18)11-12-22)10-8-15(23)14-5-3-2-4-6-14/h2-7,9,22H,8,10-12H2,1H3
• InChIKey: YUQYECYBPMSEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one
• IUPAC传统名: 3-[2-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-phenylpropan-1-one
• 别名: 3-[1-(2-hydroxyethyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one

理论计算性质

JChem

• Acid pKa: 15.191358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1833646
• LogD (pH = 7.4): 2.183367
• Log P: 2.183367
• 摩尔折射率: 112.5306 cm^3
• 极化性: 34.571854 Å^3
• 极化表面积: 81.15 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: 1
• Log P: 2.14
• LOG S: -3.4
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 7