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

• ChemBase编号: 585332
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H17FN6O/c1-2-15(16-11-26-8-4-7-21-19(26)24-16)23-18(27)14-10-22-25-17(14)12-5-3-6-13(20)9-12/h3-11,15H,2H2,1H3,(H,22,25)(H,23,27)
• InChIKey: UPNSHXNDHRDLSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2577422
• LogD (pH = 7.4): 2.2563252
• Log P: 2.2588046
• 摩尔折射率: 100.541 cm^3
• 极化性: 37.782257 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.7
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5