2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

• ChemBase编号: 547330
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1nc(c(c1C)C(=O)C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-5-13-23(14-9-12-19-10-7-6-8-11-19)20(26)15-24-17(3)21(18(4)25)16(2)22-24/h6-8,10-11H,5,13-15H2,1-4H3
• InChIKey: MTIFDXBDQVAJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.319858
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4852028
• LogD (pH = 7.4): 2.4857185
• Log P: 2.4857252
• 摩尔折射率: 112.3227 cm^3
• 极化性: 38.82923 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8