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

• ChemBase编号: 737789
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N6OS/c1-22-7-8-23-17(22)14(10-20-23)15(24)19-6-4-13-11-25-16(21-13)12-3-2-5-18-9-12/h2-3,5,7-11H,4,6H2,1H3,(H,19,24)
• InChIKey: HXHFLDOKIBJBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.252749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6564462
• LogD (pH = 7.4): 1.6683515
• Log P: 1.6685064
• 摩尔折射率: 115.5693 cm^3
• 极化性: 36.043972 Å^3
• 极化表面积: 77.11 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: 1.37
• LOG S: -2.93
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5