{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine

• ChemBase编号: 597615
• 分子式: C26H28N4
• 平均质量: 396.52732
• 单一同位素质量: 396.23139692
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNC(c1ccncc1)CC)c1ccc(cc1)C
• Canonical SMILES: CCC(c1ccncc1)NCc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C26H28N4/c1-4-25(21-12-14-27-15-13-21)28-17-23-18-30(24-10-8-19(2)9-11-24)29-26(23)22-7-5-6-20(3)16-22/h5-16,18,25,28H,4,17H2,1-3H3
• InChIKey: JBXLFRFEWNLODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• IUPAC传统名: {[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• 别名: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.12114
• LogD (pH = 7.4): 4.644238
• Log P: 6.1232295
• 摩尔折射率: 123.9128 cm^3
• 极化性: 49.639385 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.29
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6