2-methyl-5-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 551212
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CCC(c3c(c4c(C)cccc4)cn[nH]3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-14-5-3-4-6-17(14)18-13-24-25-21(18)16-7-9-26(10-8-16)22(28)19-12-23-15(2)11-20(19)27/h3-6,11-13,16H,7-10H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: VDBWQWJMRNOVLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.121159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2814777
• LogD (pH = 7.4): 2.2815356
• Log P: 2.2815442
• 摩尔折射率: 111.7303 cm^3
• 极化性: 42.427452 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.45
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3