N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 735398
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C14H17N5OS/c20-13(11-8-16-19-4-2-1-3-12(11)19)15-7-10-9-18-5-6-21-14(18)17-10/h8-9H,1-7H2,(H,15,20)
• InChIKey: SQBSPOBEHCPQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91887283
• LogD (pH = 7.4): 0.9603918
• Log P: 0.96094954
• 摩尔折射率: 93.8879 cm^3
• 极化性: 30.682526 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.8
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3