[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 348531
• 分子式: C23H24FN5
• 平均质量: 389.4685632
• 单一同位素质量: 389.20157401
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1c([nH]nc1C)C)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCc1c(C)n[nH]c1C)c1cccc(c1)C
• InChI: InChI=1S/C23H24FN5/c1-15-6-4-9-21(10-15)29-14-19(12-25-13-22-16(2)26-27-17(22)3)23(28-29)18-7-5-8-20(24)11-18/h4-11,14,25H,12-13H2,1-3H3,(H,26,27)
• InChIKey: YSYGBUKPWQPMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.049412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.853656
• LogD (pH = 7.4): 3.5243645
• Log P: 4.6662006
• 摩尔折射率: 115.7307 cm^3
• 极化性: 44.92674 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.76
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6