1-methanesulfonyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 543522
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c3n(nc2)cccc3)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H18N4O3S/c1-22(20,21)18-8-4-6-13(18)14(19)15-9-11-10-16-17-7-3-2-5-12(11)17/h2-3,5,7,10,13H,4,6,8-9H2,1H3,(H,15,19)
• InChIKey: XDFLKAPLVRJQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrrolidine-2-carboxamide
• 别名: 1-(methylsulfonyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.570633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32107368
• LogD (pH = 7.4): -0.32101732
• Log P: -0.32101658
• 摩尔折射率: 92.4826 cm^3
• 极化性: 32.66775 Å^3
• 极化表面积: 83.78 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: 1
• Log P: -0.13
• LOG S: -2.75
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 3