2-(2,5-dimethylphenoxy)-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 485187
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(Oc1c(ccc(c1)C)C)C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-12(2)19-16-11-23(9-8-17(16)21-22-19)20(24)15(5)25-18-10-13(3)6-7-14(18)4/h6-7,10,12,15H,8-9,11H2,1-5H3,(H,21,22)
• InChIKey: AIMUFGIQHARIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[2-(2,5-dimethylphenoxy)propanoyl]-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.406413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6638255
• LogD (pH = 7.4): 3.6643057
• Log P: 3.664312
• 摩尔折射率: 100.1881 cm^3
• 极化性: 37.902817 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.2
• LOG S: -4.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4