1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 511499
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(nnnc1)c1ccc(OCC(=O)N2CC(c3[nH]ncc3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H19N7O2/c25-17(23-9-1-2-13(10-23)16-7-8-18-20-16)11-26-15-5-3-14(4-6-15)24-12-19-21-22-24/h3-8,12-13H,1-2,9-11H2,(H,18,20)
• InChIKey: KPWIUGKGFVAVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: 3-(1H-pyrazol-5-yl)-1-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.548478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4302095
• LogD (pH = 7.4): 0.43036672
• Log P: 0.43036902
• 摩尔折射率: 97.485 cm^3
• 极化性: 36.13762 Å^3
• 极化表面积: 101.82 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 5