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

• ChemBase编号: 641410
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C16H16N6O/c1-20-8-9-22-16(20)13(11-19-22)15(23)17-6-5-12-10-18-14-4-2-3-7-21(12)14/h2-4,7-11H,5-6H2,1H3,(H,17,23)
• InChIKey: IIQZTOIIOFCSBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.066407025
• LogD (pH = 7.4): 0.61462724
• Log P: 0.6503957
• 摩尔折射率: 97.8603 cm^3
• 极化性: 31.8379 Å^3
• 极化表面积: 68.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.13
• 极化表面积: 68.63 Å^2
• 可自由旋转的化学键: 4