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

• ChemBase编号: 342462
• 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)c1ccc(cc1)F)C)C)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H22FN5/c1-16(22-14-26-28(17(22)2)21-6-4-3-5-7-21)24-12-18-13-25-27(15-18)20-10-8-19(23)9-11-20/h3-11,13-16,24H,12H2,1-2H3
• InChIKey: TVQMEQMIBWBRGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.65
• LOG S: -6.22
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 110.4269 cm^3
• 极化性: 42.545895 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6896696
• LogD (pH = 7.4): 3.4240568
• Log P: 4.186543