5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-[(4-methylphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

• ChemBase编号: 747140
• 分子式: C20H18FN5OS
• 平均质量: 395.4532232
• 单一同位素质量: 395.12160944
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CC1C(=O)N=C(S1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1=NC(=O)C(S1)Cc1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H18FN5OS/c1-12-3-7-15(8-4-12)23-20-24-19(27)17(28-20)11-18-22-13(2)25-26(18)16-9-5-14(21)6-10-16/h3-10,17H,11H2,1-2H3,(H,23,24,27)
• InChIKey: RGZARAXUQXGWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-[(4-methylphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
• IUPAC传统名: 5-{[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2-[(4-methylphenyl)amino]-5H-1,3-thiazol-4-one
• 别名: 5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-[(4-methylphenyl)amino]-1,3-thiazol-4(5H)-one

理论计算性质

JChem

• Acid pKa: 4.744123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7613575
• LogD (pH = 7.4): 2.051965
• Log P: 4.5859222
• 摩尔折射率: 109.6539 cm^3
• 极化性: 40.970238 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.68
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5