1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 425773
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCSc1ccccn1
• InChI: InChI=1S/C14H15N5OS/c1-18-7-8-19-14(18)11(10-17-19)13(20)16-6-9-21-12-4-2-3-5-15-12/h2-5,7-8,10H,6,9H2,1H3,(H,16,20)
• InChIKey: CHRYFVHDEDOETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[2-(pyridin-2-ylthio)ethyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.246606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7031244
• LogD (pH = 7.4): 1.70665
• Log P: 1.7066958
• 摩尔折射率: 93.8341 cm^3
• 极化性: 31.043438 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.61
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5