1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 794246
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN(Cc3ncccc3)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N5/c1-18-14-19(2)27(24-18)22-8-5-6-20(15-22)16-25-10-12-26(13-11-25)17-21-7-3-4-9-23-21/h3-9,14-15H,10-13,16-17H2,1-2H3
• InChIKey: YKAMMHHDJVXMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42857933
• LogD (pH = 7.4): 2.181067
• Log P: 2.7667847
• 摩尔折射率: 110.6872 cm^3
• 极化性: 43.04365 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.05
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5