2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 707646
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C16H20ClN5O/c1-12-4-3-5-18-16(12)21-8-6-20(7-9-21)15(23)11-22-10-14(17)13(2)19-22/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: WREVAPKFTXDICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7240696
• LogD (pH = 7.4): 1.7682902
• Log P: 1.8833598
• 摩尔折射率: 101.8043 cm^3
• 极化性: 33.96349 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3