2-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 669295
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n12c(c(cn1)CNC(=O)C(NC(=O)c1sccc1)(C)C)cccc2
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-17(2,20-15(22)14-7-5-9-24-14)16(23)18-10-12-11-19-21-8-4-3-6-13(12)21/h3-9,11H,10H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: KDOMWGOBEPXWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{1,1-dimethyl-2-oxo-2-[(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.12979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1110437
• LogD (pH = 7.4): 2.1111
• Log P: 2.1111007
• 摩尔折射率: 103.4662 cm^3
• 极化性: 35.47398 Å^3
• 极化表面积: 75.5 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: 2
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5