N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 850796
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H18N6O/c1-2-11(13-9-22-8-4-7-17-16(22)19-13)18-15(23)14-10-5-3-6-12(10)20-21-14/h4,7-9,11H,2-3,5-6H2,1H3,(H,18,23)(H,20,21)
• InChIKey: NOLLKIUCQRFXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.999509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.239644
• LogD (pH = 7.4): 1.2406427
• Log P: 1.2406564
• 摩尔折射率: 88.1011 cm^3
• 极化性: 31.84251 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.06
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4