3-{1-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 609258
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(c1nc(nn1CCO)CCSC)C
• Canonical SMILES: OCCn1nc(nc1C(n1cnc2c(c1=O)cccc2)C)CCSC
• InChI: InChI=1S/C17H21N5O2S/c1-12(16-19-15(7-10-25-2)20-22(16)8-9-23)21-11-18-14-6-4-3-5-13(14)17(21)24/h3-6,11-12,23H,7-10H2,1-2H3
• InChIKey: SQQUWEOIDYUZGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.70985
• LogD (pH = 7.4): 1.7108614
• Log P: 1.7108744
• 摩尔折射率: 112.305 cm^3
• 极化性: 36.942192 Å^3
• 极化表面积: 83.61 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7