2-(4-acetylphenoxy)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 512465
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)COc1ccc(cc1)C(=O)C)C)CC
• InChI: InChI=1S/C19H25N3O3/c1-5-16(6-2)22-18(11-13(3)21-22)20-19(24)12-25-17-9-7-15(8-10-17)14(4)23/h7-11,16H,5-6,12H2,1-4H3,(H,20,24)
• InChIKey: ASLGZUCNLITWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(4-acetylphenoxy)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.44428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7518833
• LogD (pH = 7.4): 2.7524452
• Log P: 2.7524562
• 摩尔折射率: 108.2495 cm^3
• 极化性: 36.917747 Å^3
• 极化表面积: 73.22 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: 3.1
• LOG S: -4.36
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8