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

• ChemBase编号: 816425
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(C1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(C1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-26(18-10-12-29-13-11-18)15-17-16-27(19-6-4-3-5-7-19)25-23(17)21-9-8-20(28-2)14-22(21)24/h3-9,14,16,18H,10-13,15H2,1-2H3
• InChIKey: LCLXUNKGSRJYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6168711
• LogD (pH = 7.4): 1.9635985
• Log P: 3.9797535
• 摩尔折射率: 112.8817 cm^3
• 极化性: 44.913055 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 3.69
• LOG S: -3.93
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5