N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 729932
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n12c(C(=O)NCCc3cn(nc3)c3ccccc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-19(18-8-4-7-17-10-12-21-24(17)18)20-11-9-15-13-22-23(14-15)16-5-2-1-3-6-16/h1-8,10,12-14H,9,11H2,(H,20,25)
• InChIKey: QZDDERRFBRZBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5963585
• LogD (pH = 7.4): 2.596452
• Log P: 2.5964532
• 摩尔折射率: 107.5598 cm^3
• 极化性: 37.1486 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.23
• LOG S: -3.52
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5