3-methyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 637993
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cc(cnc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C22H24N4O/c1-15-5-7-17(8-6-15)20-13-24-25-21(20)18-4-3-9-26(14-18)22(27)19-10-16(2)11-23-12-19/h5-8,10-13,18H,3-4,9,14H2,1-2H3,(H,24,25)
• InChIKey: DJYNSGKSCHTKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1716604
• LogD (pH = 7.4): 3.186419
• Log P: 3.1866112
• 摩尔折射率: 108.3202 cm^3
• 极化性: 41.640392 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3