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

• ChemBase编号: 856999
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cnn2c1n(C)cc2)CC
• InChI: InChI=1S/C17H22N6O/c1-4-22(5-2)15-13(7-6-8-18-15)11-19-16(24)14-12-20-23-10-9-21(3)17(14)23/h6-10,12H,4-5,11H2,1-3H3,(H,19,24)
• InChIKey: NAVMFTDZHPGNJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.180039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3807682
• LogD (pH = 7.4): 2.0578604
• Log P: 2.082576
• 摩尔折射率: 105.3214 cm^3
• 极化性: 34.635685 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.07
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6