1-[(2-chlorophenyl)methyl]-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 462064
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c12c(cnn1Cc1c(Cl)cccc1)C(CC(=O)N2)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1cnn2Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN4O/c20-17-4-2-1-3-13(17)11-24-19-16(10-22-24)15(9-18(25)23-19)12-5-7-14(21)8-6-12/h1-4,10,12,14-15H,5-9,11,21H2,(H,23,25)/t12-,14+,15?
• InChIKey: SXMJTVVJNUZYCY-OYURPYAYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-[(1s,4s)-4-aminocyclohexyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-1-(2-chlorobenzyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.273011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27072
• LogD (pH = 7.4): 0.014401984
• Log P: 2.7572744
• 摩尔折射率: 110.786 cm^3
• 极化性: 38.20106 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.06
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3