5-chloro-3-[3-(furan-2-yl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 609251
• 分子式: C15H15ClN4O3
• 平均质量: 334.7576
• 单一同位素质量: 334.08326804
• SMILES: c1(c2c(c(c([nH]c2=O)C)Cl)C)nc(nn1CCO)c1occc1
• Canonical SMILES: OCCn1nc(nc1c1c(=O)[nH]c(c(c1C)Cl)C)c1ccco1
• InChI: InChI=1S/C15H15ClN4O3/c1-8-11(15(22)17-9(2)12(8)16)14-18-13(10-4-3-7-23-10)19-20(14)5-6-21/h3-4,7,21H,5-6H2,1-2H3,(H,17,22)
• InChIKey: UZBMXIYLMWZWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[3-(furan-2-yl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[5-(furan-2-yl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-[3-(2-furyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.226558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7435845
• LogD (pH = 7.4): 1.7430007
• Log P: 1.743592
• 摩尔折射率: 108.9637 cm^3
• 极化性: 32.509422 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.4
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 4