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

• ChemBase编号: 562045
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-14-18(10-17(11-23)21(28)25-14)22(29)27-9-5-8-16(13-27)20-19(12-24-26-20)15-6-3-2-4-7-15/h2-4,6-7,10,12,16H,5,8-9,13H2,1H3,(H,24,26)(H,25,28)
• InChIKey: UUCLWFPLBZOQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.875217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1965423
• LogD (pH = 7.4): 0.71461356
• Log P: 1.2124593
• 摩尔折射率: 111.9977 cm^3
• 极化性: 42.340714 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: 1.42
• LOG S: -3.5
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3