6,8-dimethyl-3-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 479785
• 分子式: C18H18N6OS
• 平均质量: 366.44012
• 单一同位素质量: 366.12628023
• SMILES: c1(c2n(ccn2)CCSc2[nH]nnc2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1nccn1CCSc1[nH]nnc1
• InChI: InChI=1S/C18H18N6OS/c1-11-7-12(2)16-13(8-11)9-14(18(25)21-16)17-19-3-4-24(17)5-6-26-15-10-20-23-22-15/h3-4,7-10H,5-6H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: WAZQQHSEUXTEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-2-yl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.5621533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.950793
• LogD (pH = 7.4): 2.7373936
• Log P: 2.9576757
• 摩尔折射率: 105.4912 cm^3
• 极化性: 38.35538 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.81
• LOG S: -4.27
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5