N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 368383
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCCNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H17FN4OS/c18-14-5-3-13(4-6-14)12-24-10-2-8-20-17(23)15-11-16-19-7-1-9-22(16)21-15/h1,3-7,9,11H,2,8,10,12H2,(H,20,23)
• InChIKey: YJACAPFNRJDTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{3-[(4-fluorobenzyl)thio]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8847723
• LogD (pH = 7.4): 2.8847725
• Log P: 2.8847728
• 摩尔折射率: 104.0922 cm^3
• 极化性: 34.9336 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.25
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 7