5-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 818923
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H21N5O3/c1-23-20(28)25(16-7-3-2-4-8-16)18(22-23)15-6-5-11-24(13-15)19(27)14-9-10-17(26)21-12-14/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,21,26)
• InChIKey: RMSQLKXSHIIMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0901371
• LogD (pH = 7.4): 1.0898913
• Log P: 1.0901413
• 摩尔折射率: 103.9809 cm^3
• 极化性: 38.9478 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -1.42
• LOG S: -2.06
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3