4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 745099
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C22H22N6O/c1-15-4-2-5-17(12-15)18-13-24-26-20(18)16-6-10-27(11-7-16)22(29)19-14-25-28-9-3-8-23-21(19)28/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3,(H,24,26)
• InChIKey: SJPQLKUMFLPDSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5289624
• LogD (pH = 7.4): 2.5290315
• Log P: 2.5290325
• 摩尔折射率: 123.2503 cm^3
• 极化性: 42.821663 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.83
• LOG S: -2.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3