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

• ChemBase编号: 578503
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22FN5/c1-26(14-17-8-10-19(11-9-17)28-13-5-12-24-28)15-18-16-27(2)25-22(18)20-6-3-4-7-21(20)23/h3-13,16H,14-15H2,1-2H3
• InChIKey: CLGHRPQBSBBETD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3670493
• LogD (pH = 7.4): 3.0959346
• Log P: 4.328572
• 摩尔折射率: 121.459 cm^3
• 极化性: 43.24633 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.9
• LOG S: -4.67
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6