3-{[1-tert-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

• ChemBase编号: 358317
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(n(nc(n1)Cc1sccc1)C(C)(C)C)CC1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1Cc1nc(nn1C(C)(C)C)Cc1cccs1
• InChI: InChI=1S/C18H27N5OS/c1-5-22-9-8-19-17(24)14(22)12-16-20-15(11-13-7-6-10-25-13)21-23(16)18(2,3)4/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,19,24)
• InChIKey: PWWKAHRFRCCHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-tert-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one
• IUPAC传统名: 3-{[2-tert-butyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}-4-ethylpiperazin-2-one
• 别名: 3-{[1-tert-butyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.91876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.981511
• LogD (pH = 7.4): 2.4159298
• Log P: 2.425561
• 摩尔折射率: 112.0748 cm^3
• 极化性: 38.456257 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.21
• LOG S: -2.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6