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

• ChemBase编号: 718793
• 分子式: C23H23FN4OS
• 平均质量: 422.5183232
• 单一同位素质量: 422.1576606
• SMILES: n1(nc(c(c1)CN(Cc1nc(sc1)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(Cc1csc(n1)C)C)c1ccccc1F
• InChI: InChI=1S/C23H23FN4OS/c1-16-25-19(15-30-16)14-27(2)12-18-13-28(22-7-5-4-6-21(22)24)26-23(18)17-8-10-20(29-3)11-9-17/h4-11,13,15H,12,14H2,1-3H3
• InChIKey: KXNKJIMDVFARIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3322814
• LogD (pH = 7.4): 4.518125
• Log P: 4.60637
• 摩尔折射率: 118.1457 cm^3
• 极化性: 46.698193 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 4.75
• LOG S: -5.19
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6