1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 458730
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1ncccc1C)n1cccn1
• InChI: InChI=1S/C17H23N5O/c1-3-15(22-9-5-8-19-22)17(23)21-12-10-20(11-13-21)16-14(2)6-4-7-18-16/h4-9,15H,3,10-13H2,1-2H3
• InChIKey: NHGCJTFNLQTPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(3-methyl-2-pyridinyl)-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): 1.0799766
• LogD (pH = 7.4): 2.1241624
• Log P: 2.2392316
• 摩尔折射率: 101.4259 cm^3
• 极化性: 33.951168 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4