1-ethyl-3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 773969
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2nc(nn2CCO)Cc2sccc2)c(=O)n(c(cc1C)C)CC
• Canonical SMILES: OCCn1nc(nc1c1c(C)cc(n(c1=O)CC)C)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c1-4-21-13(3)10-12(2)16(18(21)24)17-19-15(20-22(17)7-8-23)11-14-6-5-9-25-14/h5-6,9-10,23H,4,7-8,11H2,1-3H3
• InChIKey: PZNYJGMPWYOMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4,6-dimethylpyridin-2-one
• 别名: 1-ethyl-3-[1-(2-hydroxyethyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.382543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5977714
• LogD (pH = 7.4): 2.597772
• Log P: 2.597772
• 摩尔折射率: 112.327 cm^3
• 极化性: 37.152725 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6