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

• ChemBase编号: 741720
• 分子式: C22H21F2N5
• 平均质量: 393.4324464
• 单一同位素质量: 393.17650214
• SMILES: n1(c(c(cn1)C(NCc1c(n2nccc2)ccc(c1)F)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)n1cccn1
• InChI: InChI=1S/C22H21F2N5/c1-15(21-14-27-29(16(21)2)20-6-3-5-18(23)12-20)25-13-17-11-19(24)7-8-22(17)28-10-4-9-26-28/h3-12,14-15,25H,13H2,1-2H3
• InChIKey: AZYCYOSUCXNEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[5-fluoro-2-(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): 1.5723014
• LogD (pH = 7.4): 3.2647476
• Log P: 4.329245
• 摩尔折射率: 110.6433 cm^3
• 极化性: 42.18308 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: 3.99
• LOG S: -5.7
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6