4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase编号: 545198
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)c3c(Cl)cccc3)CC2)[nH]nnc1
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C17H17ClN6O/c18-13-4-2-1-3-12(13)15-9-14(20-21-15)11-5-7-24(8-6-11)17(25)16-10-19-23-22-16/h1-4,9-11H,5-8H2,(H,20,21)(H,19,22,23)
• InChIKey: MBKXSDZTVLABOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.132541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0804899
• LogD (pH = 7.4): 1.0409149
• Log P: 2.1690884
• 摩尔折射率: 96.8482 cm^3
• 极化性: 36.821354 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.07
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3