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

• ChemBase编号: 620951
• 分子式: C22H21FN4OS
• 平均质量: 408.4917432
• 单一同位素质量: 408.14201053
• SMILES: n1c(c(cn1c1ccccc1)CNCCc1ncsc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCc1cscn1)c1ccccc1
• InChI: InChI=1S/C22H21FN4OS/c1-28-19-7-8-20(21(23)11-19)22-16(12-24-10-9-17-14-29-15-25-17)13-27(26-22)18-5-3-2-4-6-18/h2-8,11,13-15,24H,9-10,12H2,1H3
• InChIKey: NBITZEVFJUPOIX-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}[2-(1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2130517
• LogD (pH = 7.4): 2.5007162
• Log P: 4.3372703
• 摩尔折射率: 113.1097 cm^3
• 极化性: 44.855988 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.45
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7