2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 468734
• 分子式: C13H17N7O2S
• 平均质量: 335.38478
• 单一同位素质量: 335.11644382
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H17N7O2S/c21-12(15-7-11-16-18-19-17-11)6-10-13(22)14-3-4-20(10)8-9-2-1-5-23-9/h1-2,5,10H,3-4,6-8H2,(H,14,22)(H,15,21)(H,16,17,18,19)
• InChIKey: XMTBCMJRDYFNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.8512273
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6026535
• LogD (pH = 7.4): -2.659878
• Log P: -2.7097397
• 摩尔折射率: 85.7735 cm^3
• 极化性: 31.738249 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: -1.99
• LOG S: -1.26
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6