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

• ChemBase编号: 658145
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnn2c1ncc(c2)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-3-11-23(12-7-10-17-8-5-4-6-9-17)20(25)18-14-22-24-15-16(2)13-21-19(18)24/h4-6,8-9,13-15H,3,11-12H2,1-2H3
• InChIKey: XVVHKZXZMQBXHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.528236 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5420306
• LogD (pH = 7.4): 3.542034
• Log P: 3.542034
• 摩尔折射率: 107.2037 cm^3

Provided by Chembridge

• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.11