N-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 780438
• 分子式: C22H26FN3OS
• 平均质量: 399.5247432
• 单一同位素质量: 399.17806169
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H26FN3OS/c1-15-12-19(16(2)28-15)22-17(13-25(3)18-8-10-27-11-9-18)14-26(24-22)21-7-5-4-6-20(21)23/h4-7,12,14,18H,8-11,13H2,1-3H3
• InChIKey: LXLKZBZQRSPBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8463798
• LogD (pH = 7.4): 3.192295
• Log P: 5.2095885
• 摩尔折射率: 113.6369 cm^3
• 极化性: 44.57024 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.75
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5