1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-methylpyridin-4-yl)piperazine

• ChemBase编号: 579152
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)c1ccnc(c1)C)n1cccn1
• InChI: InChI=1S/C21H25N5O/c1-17-14-19(6-8-22-17)25-12-10-24(11-13-25)16-18-15-20(27-2)4-5-21(18)26-9-3-7-23-26/h3-9,14-15H,10-13,16H2,1-2H3
• InChIKey: NCGYKHBOAPWDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0167233
• LogD (pH = 7.4): 0.8455272
• Log P: 2.4947274
• 摩尔折射率: 108.4088 cm^3
• 极化性: 41.530212 Å^3
• 极化表面积: 46.42 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: 2.59
• LOG S: -3.05
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5