5-methoxy-2-[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,4-dihydropyridin-4-one

• ChemBase编号: 781548
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(nc(n1)CCOC)CCc1ccccc1)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COCCc1nn(c(n1)c1[nH]cc(c(=O)c1)OC)CCc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-25-11-9-18-21-19(15-12-16(24)17(26-2)13-20-15)23(22-18)10-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)
• InChIKey: WHWSYALVWQATNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[5-(2-methoxyethyl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.115851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7627885
• LogD (pH = 7.4): 1.7620026
• Log P: 1.7628002
• 摩尔折射率: 112.7176 cm^3
• 极化性: 37.33628 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.6
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8