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

• ChemBase编号: 628726
• 分子式: C17H18ClN7O
• 平均质量: 371.82412
• 单一同位素质量: 371.12613591
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)Cc2nnn[nH]2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl)Cc1nnn[nH]1
• InChI: InChI=1S/C17H18ClN7O/c18-13-4-2-1-3-12(13)15-9-14(19-20-15)11-5-7-25(8-6-11)17(26)10-16-21-23-24-22-16/h1-4,9,11H,5-8,10H2,(H,19,20)(H,21,22,23,24)
• InChIKey: UCSNDLWEDGJCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.250564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82248574
• LogD (pH = 7.4): 0.33963364
• Log P: 1.9392793
• 摩尔折射率: 100.7155 cm^3
• 极化性: 38.013363 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.42
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4