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

• ChemBase编号: 461228
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(C1CCOC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(C1COCC1)C)c1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-25(18-10-11-28-15-18)13-16-14-26(17-6-4-3-5-7-17)24-22(16)20-9-8-19(27-2)12-21(20)23/h3-9,12,14,18H,10-11,13,15H2,1-2H3
• InChIKey: CNJHEMLEJNRCLX-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-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1054022
• LogD (pH = 7.4): 2.8673623
• Log P: 3.9197938
• 摩尔折射率: 108.0163 cm^3
• 极化性: 43.068718 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: 4.12
• LOG S: -3.36
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5