3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 830761
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(Cc1n(cnn1)C)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1nncn1C)C
• InChI: InChI=1S/C16H19N5OS/c1-20(9-15-19-17-10-21(15)2)8-12-6-11-4-5-13(23-3)7-14(11)18-16(12)22/h4-7,10H,8-9H2,1-3H3,(H,18,22)
• InChIKey: HEHXCZQTQVVQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3080112
• LogD (pH = 7.4): 0.9708442
• Log P: 0.9912793
• 摩尔折射率: 97.904 cm^3
• 极化性: 35.37521 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: 1.59
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5