3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 348825
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(Cc1n[nH]cc1)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H18N4OS/c1-20(10-13-5-6-17-19-13)9-12-7-11-3-4-14(22-2)8-15(11)18-16(12)21/h3-8H,9-10H2,1-2H3,(H,17,19)(H,18,21)
• InChIKey: HQBVNLBYCGQYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.301304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8778909
• LogD (pH = 7.4): 2.0693886
• Log P: 2.1590145
• 摩尔折射率: 93.6745 cm^3
• 极化性: 34.484478 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.28
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5