5-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 374326
• 分子式: C18H17FN6O
• 平均质量: 352.3655832
• 单一同位素质量: 352.14478741
• SMILES: n12c(nc(cc1NCc1n[nH]c(c1)COC)c1c(F)cccc1)ccn2
• Canonical SMILES: COCc1[nH]nc(c1)CNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H17FN6O/c1-26-11-13-8-12(23-24-13)10-20-18-9-16(14-4-2-3-5-15(14)19)22-17-6-7-21-25(17)18/h2-9,20H,10-11H2,1H3,(H,23,24)
• InChIKey: UAYYCSJTZRNWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 11.779611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2966516
• LogD (pH = 7.4): 2.2967076
• Log P: 2.2967262
• 摩尔折射率: 107.4237 cm^3
• 极化性: 36.749176 Å^3
• 极化表面积: 80.13 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6