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

• ChemBase编号: 775619
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-6-7-20(12-16(15)2)13-24-10-11-25(14-22(24)28)21(27)8-9-26-19(5)17(3)18(4)23-26/h6-7,12H,8-11,13-14H2,1-5H3
• InChIKey: UUUQLAGSYUZPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416925
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.296352
• LogD (pH = 7.4): 2.299014
• Log P: 2.2990482
• 摩尔折射率: 122.5696 cm^3
• 极化性: 41.965767 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5