2-(1-methyl-1H-pyrazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine

• ChemBase编号: 463311
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c12c(cnn1cc(cn2)CN1C(c2nn(cc2)C)CCCC1)c1ccccc1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-26-12-10-20(25-26)21-9-5-6-11-27(21)15-17-13-23-22-19(14-24-28(22)16-17)18-7-3-2-4-8-18/h2-4,7-8,10,12-14,16,21H,5-6,9,11,15H2,1H3
• InChIKey: XQRGXPZTZDHERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• IUPAC传统名: 2-(1-methylpyrazol-3-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine
• 别名: 6-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.178335
• LogD (pH = 7.4): 3.4314318
• Log P: 3.5377223
• 摩尔折射率: 132.3336 cm^3
• 极化性: 43.375034 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.95
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4