2-{[(1-methyl-1H-pyrazol-4-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino}ethan-1-ol

• ChemBase编号: 316818
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(cnn1cc(cn2)CN(Cc1cn(nc1)C)CCO)c1ccccc1
• Canonical SMILES: OCCN(Cc1cnn(c1)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-24-12-17(10-22-24)14-25(7-8-27)13-16-9-21-20-19(11-23-26(20)15-16)18-5-3-2-4-6-18/h2-6,9-12,15,27H,7-8,13-14H2,1H3
• InChIKey: JQFVYFWJRRHPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(1-methylpyrazol-4-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino}ethanol
• 别名: 2-{[(1-methyl-1H-pyrazol-4-yl)methyl][(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.59195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34082207
• LogD (pH = 7.4): 1.5967088
• Log P: 1.703826
• 摩尔折射率: 127.2608 cm^3
• 极化性: 41.01473 Å^3
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.49
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 7