ethyl 5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 783392
• 分子式: C26H24FN5O3
• 平均质量: 473.4988632
• 单一同位素质量: 473.18631787
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1ccccn1
• InChI: InChI=1S/C26H24FN5O3/c1-3-35-26(34)24-21-15-31(11-9-23(21)32(30-24)14-18-6-4-5-10-28-18)25(33)20-12-16(2)29-22-13-17(27)7-8-19(20)22/h4-8,10,12-13H,3,9,11,14-15H2,1-2H3
• InChIKey: KGGZIHUCPORPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6668313
• LogD (pH = 7.4): 2.7201684
• Log P: 2.720894
• 摩尔折射率: 138.8079 cm^3
• 极化性: 49.13767 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -6.59
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4