1-(3-methoxyphenyl)-5-methyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 554381
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CN(C(=O)CCn2nc(c(c2C)C)C)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-12-24(18-7-6-8-19(11-18)28-5)21(27)13-23(14)20(26)9-10-25-17(4)15(2)16(3)22-25/h6-8,11,14H,9-10,12-13H2,1-5H3
• InChIKey: AWTJPXWLYIAKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286267
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4618982
• LogD (pH = 7.4): 1.4645604
• Log P: 1.4645944
• 摩尔折射率: 118.5342 cm^3
• 极化性: 40.95838 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.27
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5