1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 580341
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)Cc1ccc(nc1)Cl)n1cccn1
• InChI: InChI=1S/C17H22ClN5O/c1-2-15(23-7-3-6-20-23)17(24)22-10-8-21(9-11-22)13-14-4-5-16(18)19-12-14/h3-7,12,15H,2,8-11,13H2,1H3
• InChIKey: OJJYIRPUWNPXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5009663
• LogD (pH = 7.4): 1.7838141
• Log P: 1.7889274
• 摩尔折射率: 106.0514 cm^3
• 极化性: 36.35295 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5