2-phenyl-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 387796
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-18-13-17(21-24(18)15-5-2-1-3-6-15)19(26)23-11-9-22(10-12-23)16-7-4-8-20-14-16/h1-8,13-14,21H,9-12H2
• InChIKey: GKLLLFPXFGGNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 2-phenyl-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]-1H-pyrazol-3-one
• 别名: 2-phenyl-5-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.904993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.037795015
• LogD (pH = 7.4): -0.33985147
• Log P: 0.059823044
• 摩尔折射率: 109.6285 cm^3
• 极化性: 36.745235 Å^3
• 极化表面积: 68.78 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: 0.37
• LOG S: -2.06
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3