1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 394258
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C17H18N6O/c24-17(14-3-1-12(2-4-14)15-5-8-19-21-15)23-9-6-13(7-10-23)16-18-11-20-22-16/h1-5,8,11,13H,6-7,9-10H2,(H,19,21)(H,18,20,22)
• InChIKey: KXPVGKMIVQXVIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.889365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92195904
• LogD (pH = 7.4): 0.9210752
• Log P: 0.92234313
• 摩尔折射率: 92.7893 cm^3
• 极化性: 34.92119 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: -0.13
• LOG S: -2.75
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3