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

• ChemBase编号: 460426
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n12c(C(=O)NCc3nc(sc3)N3CCOCC3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H17N5O2S/c22-15(14-3-1-2-13-4-5-18-21(13)14)17-10-12-11-24-16(19-12)20-6-8-23-9-7-20/h1-5,11H,6-10H2,(H,17,22)
• InChIKey: WGQBRGDAJLVSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.505787 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.468227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5356197
• LogD (pH = 7.4): 1.5360265
• Log P: 1.5360317
• 摩尔折射率: 102.1057 cm^3

Provided by Chembridge

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.97