2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 397701
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1nc([nH]n1)CNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C17H21N7O2/c25-16(19-12-15-20-22-23-21-15)11-14-17(26)18-8-10-24(14)9-4-7-13-5-2-1-3-6-13/h1-7,14H,8-12H2,(H,18,26)(H,19,25)(H,20,21,22,23)/b7-4+
• InChIKey: CUOSPNOWQAYKIS-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.9911735
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.062859
• LogD (pH = 7.4): -1.9718565
• Log P: -2.1036348
• 摩尔折射率: 99.2022 cm^3
• 极化性: 36.48448 Å^3
• 极化表面积: 115.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.24
• 极化表面积: 115.9 Å^2