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

• ChemBase编号: 583788
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C16H21N5O3/c1-3-21-14(18-19(2)16(21)24)12-5-4-8-20(10-12)15(23)11-6-7-13(22)17-9-11/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,22)
• InChIKey: HUICBCIYQQTBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[3-(4-ethyl-1-methyl-5-oxo-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): -0.21101342
• LogD (pH = 7.4): -0.2112592
• Log P: -0.21100922
• 摩尔折射率: 88.9519 cm^3
• 极化性: 33.095127 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: -2.64
• LOG S: -0.67
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3