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

• ChemBase编号: 452907
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(nc(n(n1)c1cc(ccc1)C)CN1CC(=O)NCC1)c1nc(sc1)C
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1c1cccc(c1)C)c1csc(n1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-4-3-5-14(8-12)24-16(9-23-7-6-19-17(25)10-23)21-18(22-24)15-11-26-13(2)20-15/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,25)
• InChIKey: GVFFONRSTLCBIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2167552
• LogD (pH = 7.4): 2.2514045
• Log P: 2.2518651
• 摩尔折射率: 112.0274 cm^3
• 极化性: 39.333916 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4