{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 762395
• 分子式: C23H24FN5
• 平均质量: 389.4685632
• 单一同位素质量: 389.20157401
• SMILES: n1(c(c(cn1)C(NCc1c(cc(n2nccc2)cc1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C23H24FN5/c1-16-12-21(28-11-5-10-26-28)9-8-19(16)14-25-17(2)23-15-27-29(18(23)3)22-7-4-6-20(24)13-22/h4-13,15,17,25H,14H2,1-3H3
• InChIKey: BSEBRYMMYXDPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7691497
• LogD (pH = 7.4): 3.3636463
• Log P: 4.6999645
• 摩尔折射率: 115.4681 cm^3
• 极化性: 44.31379 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.47
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6