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

• ChemBase编号: 604178
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H22FN5/c1-16(22-14-26-28(17(22)2)21-10-6-7-19(23)11-21)24-12-18-13-25-27(15-18)20-8-4-3-5-9-20/h3-11,13-16,24H,12H2,1-2H3
• InChIKey: XPUDRFPGHHXUBJ-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}[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6897156
• LogD (pH = 7.4): 3.424103
• Log P: 4.186543
• 摩尔折射率: 110.4269 cm^3
• 极化性: 42.548428 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: 3.65
• LOG S: -6.23
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6