N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 490670
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C16H17N5OS/c22-16(12-10-19-21-6-2-1-4-13(12)21)17-8-11-9-18-20-15(11)14-5-3-7-23-14/h3,5,7,9-10H,1-2,4,6,8H2,(H,17,22)(H,18,20)
• InChIKey: DGQZTULNLGVDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.562186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5414544
• LogD (pH = 7.4): 1.5386661
• Log P: 1.5415734
• 摩尔折射率: 101.6832 cm^3
• 极化性: 34.305782 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.48
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4