3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-propylpropanamide

• ChemBase编号: 849664
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c(nn(c1C)CCC(=O)N(Cc1cc(Cl)ccc1)CCC)C)C(=O)C
• Canonical SMILES: CCCN(C(=O)CCn1nc(c(c1C)C(=O)C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-5-10-23(13-17-7-6-8-18(21)12-17)19(26)9-11-24-15(3)20(16(4)25)14(2)22-24/h6-8,12H,5,9-11,13H2,1-4H3
• InChIKey: LNSUCGXZBJQNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-propylpropanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-propylpropanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-chlorobenzyl)-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8523095
• LogD (pH = 7.4): 2.8529305
• Log P: 2.8529387
• 摩尔折射率: 116.195 cm^3
• 极化性: 39.96453 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: 3.87
• LOG S: -5.24
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8