{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 610613
• 分子式: C23H24N4OS
• 平均质量: 404.52786
• 单一同位素质量: 404.16708241
• SMILES: n1c(c(cc2c1cc(SC)cc2)CN(Cc1n[nH]cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C23H24N4OS/c1-27(15-19-9-10-24-26-19)14-18-11-16-7-8-21(29-3)13-22(16)25-23(18)17-5-4-6-20(12-17)28-2/h4-13H,14-15H2,1-3H3,(H,24,26)
• InChIKey: WAFWGDKQMOZRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.781628
• LogD (pH = 7.4): 4.3801074
• Log P: 4.686048
• 摩尔折射率: 120.2861 cm^3
• 极化性: 48.850266 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7