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

• ChemBase编号: 862916
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2[nH]ccc2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-23-20(27)25(14-15-6-3-2-4-7-15)18(22-23)16-9-12-24(13-10-16)19(26)17-8-5-11-21-17/h2-8,11,16,21H,9-10,12-14H2,1H3
• InChIKey: YYJWGFDGCLUGAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1795466
• LogD (pH = 7.4): 2.1795466
• Log P: 2.1795466
• 摩尔折射率: 102.8759 cm^3
• 极化性: 38.665318 Å^3
• 极化表面积: 72.01 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: 1
• Log P: -1.37
• LOG S: -2.0
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4