1-phenyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 509276
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-15(2)20-23(16(14)3)10-9-18(24)21-11-12-22(19(25)13-21)17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3
• InChIKey: GCVPOMRDMHVETR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302873
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2029946
• LogD (pH = 7.4): 1.2056566
• Log P: 1.2056906
• 摩尔折射率: 107.6522 cm^3
• 极化性: 36.590687 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: 2.09
• LOG S: -3.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4