6-(2-hydroxyethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 596771
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1nn2c(c1)ncc(c2)CCO)CC#Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-2-11-24(12-6-9-17-7-4-3-5-8-17)21(27)19-14-20-22-15-18(10-13-26)16-25(20)23-19/h3-5,7-8,14-16,26H,2,10-13H2,1H3
• InChIKey: XFMMDTXYOWQEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.736667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9357738
• LogD (pH = 7.4): 2.9357743
• Log P: 2.9357743
• 摩尔折射率: 113.3614 cm^3
• 极化性: 38.990704 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 8