2-methyl-4-phenyl-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 499357
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: CC1CN(CCN1C(=O)c1[nH]nc(c1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-15-14-24(17-5-3-2-4-6-17)11-12-25(15)20(26)19-13-18(22-23-19)16-7-9-21-10-8-16/h2-10,13,15H,11-12,14H2,1H3,(H,22,23)
• InChIKey: AJNAABRVYQFSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-phenyl-1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 2-methyl-4-phenyl-1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.304142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4513867
• LogD (pH = 7.4): 2.4602113
• Log P: 2.4656415
• 摩尔折射率: 102.0694 cm^3
• 极化性: 39.250797 Å^3
• 极化表面积: 65.12 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: 0.55
• LOG S: -2.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3