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

• ChemBase编号: 822446
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CC1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C24H28FN3O2/c1-27(15-18-10-12-30-13-11-18)16-19-17-28(20-6-4-3-5-7-20)26-24(19)22-9-8-21(29-2)14-23(22)25/h3-9,14,17-18H,10-13,15-16H2,1-2H3
• InChIKey: SKBQQHCZOHGRCU-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}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 摩尔折射率: 117.6997 cm^3
• 极化性: 46.75759 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0348474
• LogD (pH = 7.4): 2.2508457
• Log P: 4.4403543

Provided by Chembridge

• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.1