{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 465611
• 分子式: C23H22FN5
• 平均质量: 387.4526832
• 单一同位素质量: 387.18592395
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)Cc1cnccn1
• InChI: InChI=1S/C23H22FN5/c1-17-5-3-8-22(11-17)29-15-19(14-28(2)16-21-13-25-9-10-26-21)23(27-29)18-6-4-7-20(24)12-18/h3-13,15H,14,16H2,1-2H3
• InChIKey: LTLYYOCVJSXJPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9215438
• LogD (pH = 7.4): 3.9953098
• Log P: 4.0602603
• 摩尔折射率: 112.7608 cm^3
• 极化性: 44.64781 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.64
• LOG S: -4.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6