3-ethyl-N-(2-fluoro-5-methanesulfonamidophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 653472
• 分子式: C16H20FN5O3S
• 平均质量: 381.4251032
• 单一同位素质量: 381.12708875
• SMILES: c12c([nH]nc2CC)CCN(C(=O)Nc2cc(NS(=O)(=O)C)ccc2F)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O3S/c1-3-13-11-9-22(7-6-14(11)20-19-13)16(23)18-15-8-10(4-5-12(15)17)21-26(2,24)25/h4-5,8,21H,3,6-7,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: QBYAMSSFOQSMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(2-fluoro-5-methanesulfonamidophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-ethyl-N-(2-fluoro-5-methanesulfonamidophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: 3-ethyl-N-{2-fluoro-5-[(methylsulfonyl)amino]phenyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.680603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4317072
• LogD (pH = 7.4): 0.43033308
• Log P: 0.4323552
• 摩尔折射率: 97.1066 cm^3
• 极化性: 36.255653 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3