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

• ChemBase编号: 841529
• 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(NCc1c(n2nccc2)ccc(c1)F)C)C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(c1cnn(c1C)c1ccccc1)C)n1cccn1
• InChI: InChI=1S/C22H22FN5/c1-16(21-15-26-28(17(21)2)20-7-4-3-5-8-20)24-14-18-13-19(23)9-10-22(18)27-12-6-11-25-27/h3-13,15-16,24H,14H2,1-2H3
• InChIKey: NZLLROQIVANOJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4295598
• LogD (pH = 7.4): 3.121992
• Log P: 4.186543
• 摩尔折射率: 110.4269 cm^3
• 极化性: 42.546627 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: -5.34
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6