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

• ChemBase编号: 792822
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(nc(n1)CCSC)C(O)CC
• Canonical SMILES: CSCCc1nn(c(n1)C(CC)O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O2S/c1-4-15(23)18-19-16(9-10-25-3)20-22(18)14-11-17(24)21(2)13-8-6-5-7-12(13)14/h5-8,11,15,23H,4,9-10H2,1-3H3
• InChIKey: GXSWZSHKJJMQMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.38951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.147488
• LogD (pH = 7.4): 2.1474879
• Log P: 2.1474884
• 摩尔折射率: 113.028 cm^3
• 极化性: 38.1572 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.77
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6