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

• ChemBase编号: 777612
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: N1=C(SC(C1=O)Cc1nc(n[nH]1)CCc1ccccc1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC1=NC(=O)C(S1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H21N5OS/c1-14-7-10-16(11-8-14)22-21-24-20(27)17(28-21)13-19-23-18(25-26-19)12-9-15-5-3-2-4-6-15/h2-8,10-11,17H,9,12-13H2,1H3,(H,22,24,27)(H,23,25,26)
• InChIKey: XDKVGVZRXZHLTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2547584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7115858
• LogD (pH = 7.4): 2.1333482
• Log P: 4.978145
• 摩尔折射率: 114.0861 cm^3
• 极化性: 42.397495 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.49
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7