{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 498319
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: n1c(c(cn1c1ccccc1)CNCc1c(cncc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCc1ccncc1C)c1ccccc1
• InChI: InChI=1S/C24H23FN4O/c1-17-13-26-11-10-18(17)14-27-15-19-16-29(20-6-4-3-5-7-20)28-24(19)22-9-8-21(30-2)12-23(22)25/h3-13,16,27H,14-15H2,1-2H3
• InChIKey: YULCQQIHIMKASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7310213
• LogD (pH = 7.4): 3.3355067
• Log P: 4.6557417
• 摩尔折射率: 116.6084 cm^3
• 极化性: 46.218067 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.04
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6