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

• ChemBase编号: 633988
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-3-22-14(18-19-17(22)25)11-12-6-9-21(10-7-12)16(24)13-5-4-8-20(2)15(13)23/h4-5,8,12H,3,6-7,9-11H2,1-2H3,(H,19,25)
• InChIKey: IWCQTBVPGDMKPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.026130391
• LogD (pH = 7.4): -0.026432153
• Log P: -0.02612598
• 摩尔折射率: 93.7561 cm^3
• 极化性: 34.925365 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -1.83
• LOG S: -1.47
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4