1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase编号: 611229
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(CC(C)C)O)c1ccc(cc1)Cl
• Canonical SMILES: CC(CC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C18H22ClN3O2/c1-11(2)9-16(23)18(24)22-8-7-15-14(10-22)17(21-20-15)12-3-5-13(19)6-4-12/h3-6,11,16,23H,7-10H2,1-2H3,(H,20,21)
• InChIKey: LLHHCOJHEVUMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 13.111304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8195634
• LogD (pH = 7.4): 2.8196537
• Log P: 2.819656
• 摩尔折射率: 95.2955 cm^3
• 极化性: 37.613968 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.48
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4