2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 408448
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C(C(=O)N2CCCC2)CNCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H27N5O3/c1-12-17(14(3)24)13(2)23(20-12)11-16(25)22-9-6-19-10-15(22)18(26)21-7-4-5-8-21/h15,19H,4-11H2,1-3H3
• InChIKey: ZYIILOQWNQNGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1-{2-oxo-2-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]ethyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.318577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8694303
• LogD (pH = 7.4): -1.5288285
• Log P: -1.3917041
• 摩尔折射率: 108.5475 cm^3
• 极化性: 37.19875 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.2
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4