5-[2-(methylsulfanyl)ethyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 840045
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: c12NC(=O)CC(c1cc1c(c2)[nH]nc1)CCSC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C13H15N3OS/c1-18-3-2-8-5-13(17)15-12-6-11-9(4-10(8)12)7-14-16-11/h4,6-8H,2-3,5H2,1H3,(H,14,16)(H,15,17)
• InChIKey: FJKDGVKDANQKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)ethyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-[2-(methylsulfanyl)ethyl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-[2-(methylthio)ethyl]-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.998194
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7729473
• LogD (pH = 7.4): 1.7729576
• Log P: 1.7729685
• 摩尔折射率: 75.9589 cm^3
• 极化性: 29.21337 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.84
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3