2-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase编号: 577757
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H21N7O/c26-18(16-8-2-1-7-15(16)17-20-22-23-21-17)25-12-4-3-6-14(25)9-13-24-11-5-10-19-24/h1-2,5,7-8,10-11,14H,3-4,6,9,12-13H2,(H,20,21,22,23)
• InChIKey: HGQNWHQOTHQKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 2-[2-(pyrazol-1-yl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 4.133756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56197333
• LogD (pH = 7.4): 0.14899865
• Log P: 1.7514722
• 摩尔折射率: 121.962 cm^3
• 极化性: 37.07665 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.2
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5