3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 355515
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: n12c(c(cn1)CNC(=O)C1ON=C(C1)C)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C13H14N4O2/c1-9-6-12(19-16-9)13(18)14-7-10-8-15-17-5-3-2-4-11(10)17/h2-5,8,12H,6-7H2,1H3,(H,14,18)
• InChIKey: NZIBYMTUPWNGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4185505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7885247
• LogD (pH = 7.4): 0.7930866
• Log P: 0.7931454
• 摩尔折射率: 79.7204 cm^3
• 极化性: 26.90464 Å^3
• 极化表面积: 67.99 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: 0.89
• LOG S: -1.84
• 极化表面积: 67.99 Å^2
• 可自由旋转的化学键: 3