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

• ChemBase编号: 830318
• 分子式: C18H17FN6
• 平均质量: 336.3661832
• 单一同位素质量: 336.14987279
• SMILES: n12c(nc(cc1NCc1c([nH]nc1C)C)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2c(C)n[nH]c2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H17FN6/c1-11-15(12(2)24-23-11)10-20-18-9-16(13-3-5-14(19)6-4-13)22-17-7-8-21-25(17)18/h3-9,20H,10H2,1-2H3,(H,23,24)
• InChIKey: UGCCHAUTYUKKMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7475395
• LogD (pH = 7.4): 2.7503717
• Log P: 2.750408
• 摩尔折射率: 106.2425 cm^3
• 极化性: 35.88401 Å^3
• 极化表面积: 70.9 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.19
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4