6-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 439147
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN(c3nc(C#N)ccc3)CC2)ccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H24N6/c1-17-13-18(2)28(25-17)21-7-3-5-19(14-21)16-26-9-11-27(12-10-26)22-8-4-6-20(15-23)24-22/h3-8,13-14H,9-12,16H2,1-2H3
• InChIKey: DFTGYOBQGPBANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-2-carbonitrile
• 别名: 6-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5475754
• LogD (pH = 7.4): 3.2410126
• Log P: 3.688364
• 摩尔折射率: 112.7584 cm^3
• 极化性: 42.620415 Å^3
• 极化表面积: 60.98 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: 2.79
• LOG S: -3.55
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 4