1-(3-chlorophenyl)-5-methyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 794586
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H23ClN4O2/c1-4-6-15-10-17(22(3)21-15)19(26)23-12-18(25)24(11-13(23)2)16-8-5-7-14(20)9-16/h5,7-10,13H,4,6,11-12H2,1-3H3
• InChIKey: XGWVDIDMABIDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.275415
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5209327
• LogD (pH = 7.4): 2.521019
• Log P: 2.5210202
• 摩尔折射率: 112.2625 cm^3
• 极化性: 38.354446 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4