5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 743072
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C18H21N5O2/c1-3-12-9-20-22-16(12)13-5-4-6-23(10-13)18(25)15-7-14(8-19)17(24)21-11(15)2/h7,9,13H,3-6,10H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: WKXLIAKTHTUMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.87522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50723696
• LogD (pH = 7.4): 0.025377806
• Log P: 0.523224
• 摩尔折射率: 96.5037 cm^3
• 极化性: 35.030807 Å^3
• 极化表面积: 101.88 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: 2
• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3