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

• ChemBase编号: 445015
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H22N6O/c1-2-14-11-21-23-18(14)15-7-9-24(10-8-15)19(26)16-5-3-4-6-17(16)25-13-20-12-22-25/h3-6,11-13,15H,2,7-10H2,1H3,(H,21,23)
• InChIKey: WBZVYQIFXWDRHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0457137
• LogD (pH = 7.4): 2.0459447
• Log P: 2.0459478
• 摩尔折射率: 102.5353 cm^3
• 极化性: 37.84497 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4