3-phenyl-3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol

• ChemBase编号: 628824
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1ccccc1)CCO
• Canonical SMILES: OCCC(c1ccccc1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c26-14-12-18(16-7-3-1-4-8-16)23-21-15-19(17-9-5-2-6-10-17)24-20-11-13-22-25(20)21/h1-11,13,15,18,23,26H,12,14H2
• InChIKey: MBOCEVLFKHHIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol
• IUPAC传统名: 3-phenyl-3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol
• 别名: 3-phenyl-3-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.911896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4021766
• LogD (pH = 7.4): 3.4022148
• Log P: 3.4022152
• 摩尔折射率: 113.4254 cm^3
• 极化性: 40.249424 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.23
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 6