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

• ChemBase编号: 819783
• 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(C(c1nccs1)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(C(c1nccs1)C)C)c1ccccc1F
• InChI: InChI=1S/C23H23FN4OS/c1-16(23-25-12-13-30-23)27(2)14-18-15-28(21-7-5-4-6-20(21)24)26-22(18)17-8-10-19(29-3)11-9-17/h4-13,15-16H,14H2,1-3H3
• InChIKey: QPAYYYVGRTYFQA-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)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5571387
• LogD (pH = 7.4): 4.9048524
• Log P: 5.043764
• 摩尔折射率: 118.0481 cm^3
• 极化性: 46.783497 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.17
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6