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

• ChemBase编号: 857867
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2[nH]c(cc2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-25-18(22-23-20(25)27)15-10-12-24(13-11-15)19(26)17-9-8-16(21-17)14-6-4-3-5-7-14/h3-9,15,21H,2,10-13H2,1H3,(H,23,27)
• InChIKey: ISSSPTDKUZXDHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.505161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.155428
• LogD (pH = 7.4): 2.155117
• Log P: 2.155432
• 摩尔折射率: 103.1289 cm^3
• 极化性: 39.996716 Å^3
• 极化表面积: 80.8 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4