4-phenyl-3-(piperidin-4-yl)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 562725
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(nn(c1=O)CCn1ncnc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCn2cncn2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C17H21N7O/c25-17-23(11-10-22-13-19-12-20-22)21-16(14-6-8-18-9-7-14)24(17)15-4-2-1-3-5-15/h1-5,12-14,18H,6-11H2
• InChIKey: WWAOLPUIEBKWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-4-yl)-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(piperidin-4-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-piperidin-4-yl-2-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0302882
• LogD (pH = 7.4): -1.3766414
• Log P: 1.1920913
• 摩尔折射率: 105.3347 cm^3
• 极化性: 35.5636 Å^3
• 极化表面积: 78.65 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.28
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5