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

• ChemBase编号: 333427
• 分子式: C23H23FN4OS
• 平均质量: 422.5183232
• 单一同位素质量: 422.1576606
• SMILES: n1c(c(cn1c1ccccc1)CNC(c1nc(sc1)C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNC(c1csc(n1)C)C)c1ccccc1
• InChI: InChI=1S/C23H23FN4OS/c1-15(22-14-30-16(2)26-22)25-12-17-13-28(18-7-5-4-6-8-18)27-23(17)20-10-9-19(29-3)11-21(20)24/h4-11,13-15,25H,12H2,1-3H3
• InChIKey: AFOJIGABYCKKQH-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}[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-(2-methyl-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): 2.7751386
• LogD (pH = 7.4): 4.416113
• Log P: 4.792086
• 摩尔折射率: 117.3449 cm^3
• 极化性: 46.698742 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: 3.91
• LOG S: -5.81
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6