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

• ChemBase编号: 716799
• 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(NCc1ccc(n2nccc2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H22FN5/c1-16(22-15-26-28(17(22)2)21-6-3-5-19(23)13-21)24-14-18-7-9-20(10-8-18)27-12-4-11-25-27/h3-13,15-16,24H,14H2,1-2H3
• InChIKey: TXVHTGPSBYMXBA-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}({[4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(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): 1.2942117
• LogD (pH = 7.4): 2.9181926
• Log P: 4.186543
• 摩尔折射率: 110.4269 cm^3
• 极化性: 42.547867 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: -6.16
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6