N-cyclopentyl-5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 864436
• 分子式: C27H32FN5O2
• 平均质量: 477.5736832
• 单一同位素质量: 477.25400351
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cc(C)nc2c1ccc(c2)F)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C27H32FN5O2/c1-16(2)14-33-24-10-11-32(15-22(24)25(31-33)26(34)30-19-6-4-5-7-19)27(35)21-12-17(3)29-23-13-18(28)8-9-20(21)23/h8-9,12-13,16,19H,4-7,10-11,14-15H2,1-3H3,(H,30,34)
• InChIKey: KUUNPOIXWQRRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(7-fluoro-2-methylquinoline-4-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6445332
• LogD (pH = 7.4): 3.6456437
• Log P: 3.645658
• 摩尔折射率: 144.233 cm^3
• 极化性: 51.00071 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -7.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4