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

• ChemBase编号: 322282
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(c(c(cn1)C(NCc1c(n2nccc2)ccc(c1)F)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cc(F)ccc1n1cccn1)C
• InChI: InChI=1S/C23H24FN5O/c1-16(22-15-27-29(17(22)2)20-6-8-21(30-3)9-7-20)25-14-18-13-19(24)5-10-23(18)28-12-4-11-26-28/h4-13,15-16,25H,14H2,1-3H3
• InChIKey: HBRZHQVHNUVGLN-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-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2718897
• LogD (pH = 7.4): 2.9643223
• Log P: 4.028872
• 摩尔折射率: 116.8901 cm^3
• 极化性: 45.04949 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.2
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6