2-{3-phenyl-5-[3-(piperidine-1-carbonyl)pyrazin-2-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 507609
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(nn1CCO)c1ccccc1)c1c(C(=O)N2CCCCC2)nccn1
• Canonical SMILES: OCCn1nc(nc1c1nccnc1C(=O)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-14-13-26-19(23-18(24-26)15-7-3-1-4-8-15)16-17(22-10-9-21-16)20(28)25-11-5-2-6-12-25/h1,3-4,7-10,27H,2,5-6,11-14H2
• InChIKey: UPRFVZYPWGALPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-phenyl-5-[3-(piperidine-1-carbonyl)pyrazin-2-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-phenyl-5-[3-(piperidine-1-carbonyl)pyrazin-2-yl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-phenyl-5-[3-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.381326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7387444
• LogD (pH = 7.4): 1.7387445
• Log P: 1.7387445
• 摩尔折射率: 136.8965 cm^3
• 极化性: 40.57105 Å^3
• 极化表面积: 97.03 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: 1.33
• LOG S: -3.1
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5