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

• ChemBase编号: 329243
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: n12c(nc(cc1NCc1n[nH]c(c1)C1CC1)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCc2n[nH]c(c2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H17FN6/c20-14-5-3-12(4-6-14)16-10-19(26-18(23-16)7-8-22-26)21-11-15-9-17(25-24-15)13-1-2-13/h3-10,13,21H,1-2,11H2,(H,24,25)
• InChIKey: OQNHJJWXPFAAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0715275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1241176
• LogD (pH = 7.4): 3.1242769
• Log P: 3.124279
• 摩尔折射率: 108.3222 cm^3
• 极化性: 37.077168 Å^3
• 极化表面积: 70.9 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.39
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5