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

• ChemBase编号: 619850
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COCC)C1(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)c(n[nH]2)C1(CCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-2-27-14-19(26)25-12-9-18-17(13-25)20(24-23-18)21(10-3-4-11-21)15-5-7-16(22)8-6-15/h5-8H,2-4,9-14H2,1H3,(H,23,24)
• InChIKey: AZRRJOJLCPCROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(4-chlorophenyl)cyclopentyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-{3-[1-(4-chlorophenyl)cyclopentyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-ethoxyethanone
• 别名: 3-[1-(4-chlorophenyl)cyclopentyl]-5-(ethoxyacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.120716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4535923
• LogD (pH = 7.4): 3.45376
• Log P: 3.453762
• 摩尔折射率: 118.1467 cm^3
• 极化性: 41.05535 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5