1-methyl-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 454236
• 分子式: C13H13N5O
• 平均质量: 255.27522
• 单一同位素质量: 255.11201006
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1ccncc1
• InChI: InChI=1S/C13H13N5O/c1-17-6-7-18-13(17)11(9-16-18)12(19)15-8-10-2-4-14-5-3-10/h2-7,9H,8H2,1H3,(H,15,19)
• InChIKey: KSKKDMBLRRXWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1909485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55677444
• LogD (pH = 7.4): 0.6648372
• Log P: 0.6664588
• 摩尔折射率: 81.0821 cm^3
• 极化性: 26.139252 Å^3
• 极化表面积: 64.22 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: 0.34
• LOG S: -1.36
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3