2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 642299
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-18(14(3)23)13(2)22(20-12)11-17(24)21-10-6-8-16(21)15-7-4-5-9-19-15/h4-5,7,9,16H,6,8,10-11H2,1-3H3
• InChIKey: GHXGCGWJRQIRHG-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-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5993095
• LogD (pH = 7.4): 0.6139146
• Log P: 0.61410403
• 摩尔折射率: 102.0254 cm^3
• 极化性: 34.63464 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.28
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4