2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole

• ChemBase编号: 628603
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(c2nccs2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC1c1nccs1)c1ccccc1
• InChI: InChI=1S/C24H23FN4OS/c1-30-19-9-10-20(21(25)14-19)23-17(16-29(27-23)18-6-3-2-4-7-18)15-28-12-5-8-22(28)24-26-11-13-31-24/h2-4,6-7,9-11,13-14,16,22H,5,8,12,15H2,1H3
• InChIKey: UTPCZILJLAFYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• IUPAC传统名: 2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• 别名: 2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4998944
• LogD (pH = 7.4): 4.9206724
• Log P: 5.0927534
• 摩尔折射率: 120.8405 cm^3
• 极化性: 47.896038 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.11
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5