5-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-3-methyl-1H-pyrazole

• ChemBase编号: 677213
• 分子式: C15H12ClN5
• 平均质量: 297.74228
• 单一同位素质量: 297.07812309
• SMILES: n12c(c3[nH]nc(c3)C)nnc1cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: Cc1n[nH]c(c1)c1nnc2n1c1cc(Cl)ccc1c(c2)C
• InChI: InChI=1S/C15H12ClN5/c1-8-5-14-19-20-15(12-6-9(2)17-18-12)21(14)13-7-10(16)3-4-11(8)13/h3-7H,1-2H3,(H,17,18)
• InChIKey: ZQJCGBCRWSPSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-3-methyl-1H-pyrazole
• IUPAC传统名: 3-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-5-methyl-2H-pyrazole
• 别名: 8-chloro-5-methyl-1-(3-methyl-1H-pyrazol-5-yl)[1,2,4]triazolo[4,3-a]quinoline

理论计算性质

JChem

• Acid pKa: 10.47547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.315417
• LogD (pH = 7.4): 2.315407
• Log P: 2.3157673
• 摩尔折射率: 95.5843 cm^3
• 极化性: 32.372124 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.43
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 1