4-[3-ethyl-5-(5-hydroxypyrazin-2-yl)-1H-1,2,4-triazol-1-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 527757
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(nc(n1)CC)c1ncc(nc1)O
• Canonical SMILES: CCc1nn(c(n1)c1cnc(cn1)O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H16N6O2/c1-3-15-21-18(12-9-20-16(25)10-19-12)24(22-15)14-8-17(26)23(2)13-7-5-4-6-11(13)14/h4-10H,3H2,1-2H3,(H,20,25)
• InChIKey: GGSHZKMJRNISMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-ethyl-5-(5-hydroxypyrazin-2-yl)-1H-1,2,4-triazol-1-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-ethyl-5-(5-hydroxypyrazin-2-yl)-1,2,4-triazol-1-yl]-1-methylquinolin-2-one
• 别名: 4-[3-ethyl-5-(5-hydroxypyrazin-2-yl)-1H-1,2,4-triazol-1-yl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.758157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7190785
• LogD (pH = 7.4): 1.7188962
• Log P: 1.7190814
• 摩尔折射率: 118.1231 cm^3
• 极化性: 36.22039 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.45
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3