2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 517818
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(=O)c(co1)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1coc(cc1=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-25-18-11-26-14(8-17(18)24)9-23-7-6-16-15(10-23)19(22-21-16)12-2-4-13(20)5-3-12/h2-5,8,11H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: UIKDWFWWCWVGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.390888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.964743
• LogD (pH = 7.4): 2.6932342
• Log P: 2.7180576
• 摩尔折射率: 102.9102 cm^3
• 极化性: 39.324764 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.26
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4