N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 857407
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c2n(nc1)CCCC2
• Canonical SMILES: OCCN(C(=O)c1cnn2c1CCCC2)Cc1nccs1
• InChI: InChI=1S/C14H18N4O2S/c19-7-6-17(10-13-15-4-8-21-13)14(20)11-9-16-18-5-2-1-3-12(11)18/h4,8-9,19H,1-3,5-7,10H2
• InChIKey: WFVQQEWGSIYRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15831678
• LogD (pH = 7.4): 0.15854523
• Log P: 0.15854813
• 摩尔折射率: 91.8166 cm^3
• 极化性: 30.054989 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.92
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5