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

• ChemBase编号: 763778
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(C(=O)NC(c2nc3n(c2)cccn3)CC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C17H22N6O/c1-4-8-23-12(3)13(10-19-23)16(24)20-14(5-2)15-11-22-9-6-7-18-17(22)21-15/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,20,24)
• InChIKey: QVWFTOYJHKHZPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.677932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.284542
• LogD (pH = 7.4): 1.2855811
• Log P: 1.2855946
• 摩尔折射率: 105.1987 cm^3
• 极化性: 34.392326 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.21
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6