{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 388861
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1c(c(cn1c1ccccc1)CNCc1onc(c1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H21FN4O2/c1-15-10-19(29-26-15)13-24-12-16-14-27(17-6-4-3-5-7-17)25-22(16)20-9-8-18(28-2)11-21(20)23/h3-11,14,24H,12-13H2,1-2H3
• InChIKey: GEEFJLDJMWQTLG-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-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8957219
• LogD (pH = 7.4): 3.4782531
• Log P: 3.7759094
• 摩尔折射率: 109.6351 cm^3
• 极化性: 43.06541 Å^3
• 极化表面积: 65.11 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: 3.0
• LOG S: -5.06
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 6