N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 719115
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: n12c(nc(cc1NCc1c(n[nH]c1)c1ccccc1)c1ccncc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CNc1cc(nc2n1ncc2)c1ccncc1
• InChI: InChI=1S/C21H17N7/c1-2-4-16(5-3-1)21-17(14-24-27-21)13-23-20-12-18(15-6-9-22-10-7-15)26-19-8-11-25-28(19)20/h1-12,14,23H,13H2,(H,24,27)
• InChIKey: CLKVLCGYWMWDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.473864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0827813
• LogD (pH = 7.4): 3.092058
• Log P: 3.0921779
• 摩尔折射率: 118.8922 cm^3
• 极化性: 42.82071 Å^3
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 5