{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 454023
• 分子式: C23H23FN4OS
• 平均质量: 422.5183232
• 单一同位素质量: 422.1576606
• SMILES: n1(c(c(cn1)C(NCc1nc(cs1)c1ccc(cc1)F)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H23FN4OS/c1-15(21-12-26-28(16(21)2)19-8-10-20(29-3)11-9-19)25-13-23-27-22(14-30-23)17-4-6-18(24)7-5-17/h4-12,14-15,25H,13H2,1-3H3
• InChIKey: WHRDACYTMSHESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0036495
• LogD (pH = 7.4): 4.4924846
• Log P: 4.7080884
• 摩尔折射率: 117.828 cm^3
• 极化性: 46.69491 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.29
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6