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

• ChemBase编号: 408565
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(nc(n1)CCSC)C1CNCC1
• Canonical SMILES: CSCCc1nn(c(n1)C1CNCC1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-23-15-6-4-3-5-14(15)16(11-18(23)25)24-19(13-7-9-20-12-13)21-17(22-24)8-10-26-2/h3-6,11,13,20H,7-10,12H2,1-2H3
• InChIKey: TUOXTGBCEWAXHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6846066
• LogD (pH = 7.4): -1.2309196
• Log P: 1.6741625
• 摩尔折射率: 117.9845 cm^3
• 极化性: 40.093857 Å^3
• 极化表面积: 63.05 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: 1.97
• LOG S: -3.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5