2-phenyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 387358
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-19-14-17(22-24(19)15-8-2-1-3-9-15)20(26)23-13-7-5-11-18(23)16-10-4-6-12-21-16/h1-4,6,8-10,12,14,18,22H,5,7,11,13H2
• InChIKey: GVLTULRAJIYVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 2-phenyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-pyrazol-3-one
• 别名: 2-phenyl-5-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0432124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4335668
• LogD (pH = 7.4): 0.79494226
• Log P: 1.6731201
• 摩尔折射率: 109.0576 cm^3
• 极化性: 37.43499 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.36
• LOG S: -1.6
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3