2-[5-(4-cyanooxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 522137
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)C1(C#N)CCOCC1
• Canonical SMILES: N#CC1(CCOCC1)c1nc(nn1CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C18H21N5O2/c19-13-18(7-10-25-11-8-18)17-21-16(12-15(20)24)22-23(17)9-6-14-4-2-1-3-5-14/h1-5H,6-12H2,(H2,20,24)
• InChIKey: RYCNFIUIBSWTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-cyanooxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(4-cyanooxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(4-cyanotetrahydro-2H-pyran-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.889983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4957496
• LogD (pH = 7.4): 1.4957514
• Log P: 1.4957514
• 摩尔折射率: 104.6827 cm^3
• 极化性: 35.144268 Å^3
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.46
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 6