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

• ChemBase编号: 667834
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H18N6OS/c24-16(13-10-21-23-9-2-1-4-14(13)23)20-8-5-12-11-25-17(22-12)15-18-6-3-7-19-15/h3,6-7,10-11H,1-2,4-5,8-9H2,(H,20,24)
• InChIKey: AVMKBZNUXMFQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyrimidin-2-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-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[2-(2-pyrimidin-2-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4103596
• LogD (pH = 7.4): 1.4103974
• Log P: 1.410398
• 摩尔折射率: 127.5186 cm^3
• 极化性: 35.405533 Å^3
• 极化表面积: 85.59 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: 1.15
• LOG S: -2.77
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5