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

• ChemBase编号: 375212
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(ccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-9-22-12-18(16(4)21-22)20(26)23-13-19(25)24(11-15(23)3)17-8-6-7-14(2)10-17/h6-8,10,12,15H,5,9,11,13H2,1-4H3
• InChIKey: NPXWDFLUQOPCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279842
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2444882
• LogD (pH = 7.4): 2.2446198
• Log P: 2.2446215
• 摩尔折射率: 112.6661 cm^3
• 极化性: 38.219837 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: 2.0
• LOG S: -3.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4