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

• ChemBase编号: 529407
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2NCC=C2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C1C=CCN1
• InChI: InChI=1S/C18H21N5O2/c24-17(15-7-4-10-19-15)22-11-8-13(9-12-22)16-20-21-18(25)23(16)14-5-2-1-3-6-14/h1-7,13,15,19H,8-12H2,(H,21,25)
• InChIKey: YFKHNJWSUXVNNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.750657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9790916
• LogD (pH = 7.4): -0.606986
• Log P: 0.6655949
• 摩尔折射率: 94.0666 cm^3
• 极化性: 35.801785 Å^3
• 极化表面积: 77.04 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: 0.36
• LOG S: -1.98
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3