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

• ChemBase编号: 478286
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCc1ccccn1
• InChI: InChI=1S/C14H15N5O/c1-18-8-9-19-14(18)12(10-17-19)13(20)16-7-5-11-4-2-3-6-15-11/h2-4,6,8-10H,5,7H2,1H3,(H,16,20)
• InChIKey: JDTDLIAAJKUBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9409464
• LogD (pH = 7.4): 0.9843581
• Log P: 0.9849434
• 摩尔折射率: 85.2593 cm^3
• 极化性: 27.977507 Å^3
• 极化表面积: 64.22 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: 0.47
• LOG S: -0.26
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4