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

• ChemBase编号: 718039
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(C1CCOC1)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(C1COCC1)C)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O2/c1-16-6-4-5-7-21(16)27-14-18(13-26(2)19-10-11-29-15-19)23(25-27)17-8-9-22(28-3)20(24)12-17/h4-9,12,14,19H,10-11,13,15H2,1-3H3
• InChIKey: NYGHQFPCHIBHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): 1.614121
• LogD (pH = 7.4): 3.3753946
• Log P: 4.433215
• 摩尔折射率: 113.0575 cm^3
• 极化性: 44.8283 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: 4.42
• LOG S: -3.75
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5