2-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethylpiperidine

• ChemBase编号: 418414
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c12c(n[nH]c2CCN(C(=O)C2N(CC)CCCC2)C1)c1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N4O/c1-2-25-9-4-3-5-18(25)20(27)26-10-8-17-15(12-26)19(24-23-17)14-7-6-13(21)11-16(14)22/h6-7,11,18H,2-5,8-10,12H2,1H3,(H,23,24)
• InChIKey: ZTCKQDDNJLTLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethylpiperidine
• IUPAC传统名: 2-[3-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-ethylpiperidine
• 别名: 3-(2,4-difluorophenyl)-5-[(1-ethylpiperidin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 0.17631823
• LogD (pH = 7.4): 1.9504554
• Log P: 2.8060174
• 摩尔折射率: 101.1187 cm^3
• 极化性: 38.940758 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.454342
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.4
• LOG S: -4.83
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1