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

• ChemBase编号: 333122
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(ccnc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H24N4O/c1-15-4-3-5-18(12-15)20-14-24-25-21(20)17-7-10-26(11-8-17)22(27)19-13-23-9-6-16(19)2/h3-6,9,12-14,17H,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: RVMUCIQMVQNBBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0984793
• LogD (pH = 7.4): 3.144428
• Log P: 3.1450546
• 摩尔折射率: 108.419 cm^3
• 极化性: 41.640495 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: 2.79
• LOG S: -4.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3