4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 770948
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c(c2C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-4-6-16(7-5-13)23-11-10-22(12-19(23)25)18(24)9-8-17-14(2)15(3)20-21-17/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: WRVCSGADXDWKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.169141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7050637
• LogD (pH = 7.4): 1.7052996
• Log P: 1.7053027
• 摩尔折射率: 97.5867 cm^3
• 极化性: 36.592472 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4