1-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 574986
• 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)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C16H16N6O/c1-11-4-3-5-21-12(8-17-14(11)21)9-18-15(23)13-10-19-22-7-6-20(2)16(13)22/h3-8,10H,9H2,1-2H3,(H,18,23)
• InChIKey: TWYDQSQQPNLSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34118235
• LogD (pH = 7.4): 1.0597843
• Log P: 1.1038573
• 摩尔折射率: 98.0361 cm^3
• 极化性: 31.760693 Å^3
• 极化表面积: 68.63 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: 1.4
• LOG S: -2.64
• 极化表面积: 68.63 Å^2
• 可自由旋转的化学键: 3