4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 624999
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2nc[nH]c2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCNC(=O)C1Cc1c[nH]cn1)C
• InChI: InChI=1S/C15H19N5O2S/c1-3-12-19-9(2)13(23-12)15(22)20-5-4-17-14(21)11(20)6-10-7-16-8-18-10/h7-8,11H,3-6H2,1-2H3,(H,16,18)(H,17,21)
• InChIKey: QDAKHAMUFOJFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.941959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90522593
• LogD (pH = 7.4): -0.17317808
• Log P: -0.12292299
• 摩尔折射率: 85.9058 cm^3
• 极化性: 32.51382 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -2.0
• LOG S: -1.23
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4