N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 335765
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)c2n(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnn2c1CCCC2)C(c1nocc1)C
• InChI: InChI=1S/C14H18N4O2/c1-10(12-6-8-20-16-12)17(2)14(19)11-9-15-18-7-4-3-5-13(11)18/h6,8-10H,3-5,7H2,1-2H3
• InChIKey: XOWIFMBAEGKLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1314344
• LogD (pH = 7.4): 1.131472
• Log P: 1.1314725
• 摩尔折射率: 86.4026 cm^3
• 极化性: 27.605488 Å^3
• 极化表面积: 64.16 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: 0
• Log P: -0.15
• LOG S: -2.38
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3