N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 357609
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C18H19N5OS/c24-17(15-11-21-23-9-2-1-5-16(15)23)20-8-6-14-12-25-18(22-14)13-4-3-7-19-10-13/h3-4,7,10-12H,1-2,5-6,8-9H2,(H,20,24)
• InChIKey: BIIMVZQNNSMJTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6652917
• LogD (pH = 7.4): 1.677235
• Log P: 1.6773901
• 摩尔折射率: 118.4225 cm^3
• 极化性: 36.900352 Å^3
• 极化表面积: 72.7 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: 2.25
• LOG S: -3.7
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5