2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 636294
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-6-5-7-21-18(14)12-23-8-10-24(11-9-23)19(27)13-25-16(3)20(17(4)26)15(2)22-25/h5-7H,8-13H2,1-4H3
• InChIKey: RVSBUAUYCXJWGP-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-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[3,5-dimethyl-1-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-pyrazol-4-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1583079
• LogD (pH = 7.4): 0.353722
• Log P: 0.35689124
• 摩尔折射率: 115.8304 cm^3
• 极化性: 39.764774 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.45
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5