2-{4-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 537827
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1(nc(c(c1C)CC(=O)N1CCN(c2c(C#N)cccn2)CC1)C)c1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-17-21(18(2)29(26-17)20-8-4-3-5-9-20)15-22(30)27-11-13-28(14-12-27)23-19(16-24)7-6-10-25-23/h3-10H,11-15H2,1-2H3
• InChIKey: BXJCMCOPUNZILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.637495
• LogD (pH = 7.4): 2.6392522
• Log P: 2.6392746
• 摩尔折射率: 117.5109 cm^3
• 极化性: 44.12446 Å^3
• 极化表面积: 78.05 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.54
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4