1-methyl-4-({6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase编号: 598769
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(n2nccc2)c(c2ncc(CN3CCN(CC3)C)cc2)ccc(c1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1n1cccn1)C
• InChI: InChI=1S/C21H25N5/c1-17-4-6-19(21(14-17)26-9-3-8-23-26)20-7-5-18(15-22-20)16-25-12-10-24(2)11-13-25/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: BJNUSQQNZCWLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5103889
• LogD (pH = 7.4): 2.2851775
• Log P: 3.1764054
• 摩尔折射率: 106.661 cm^3
• 极化性: 42.700348 Å^3
• 极化表面积: 37.19 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: 3.75
• LOG S: -3.93
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4