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

• ChemBase编号: 453994
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2[nH]ccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H21N5O2/c1-22-19(26)24(15-8-3-2-4-9-15)17(21-22)14-7-6-12-23(13-14)18(25)16-10-5-11-20-16/h2-5,8-11,14,20H,6-7,12-13H2,1H3
• InChIKey: QBOFPVGUDCPWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2689395
• LogD (pH = 7.4): 2.2689393
• Log P: 2.2689395
• 摩尔折射率: 97.8869 cm^3
• 极化性: 36.813766 Å^3
• 极化表面积: 72.01 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: 3
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.92
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3