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

• ChemBase编号: 580291
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: n12c(C(=O)NCCc3nc(sc3)c3nccnc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H14N6OS/c24-16(15-3-1-2-13-5-7-21-23(13)15)20-6-4-12-11-25-17(22-12)14-10-18-8-9-19-14/h1-3,5,7-11H,4,6H2,(H,20,24)
• InChIKey: NUSANIHOKWOYEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1744709
• LogD (pH = 7.4): 1.174526
• Log P: 1.1745267
• 摩尔折射率: 114.2445 cm^3
• 极化性: 36.353184 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.2
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5