N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 376657
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c20-16-7-2-1-5-14(16)12-24-9-3-6-15(13-24)22-19(26)17-11-18-21-8-4-10-25(18)23-17/h1-2,4-5,7-8,10-11,15H,3,6,9,12-13H2,(H,22,26)
• InChIKey: NETUYAPYEGUTPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.034318
• LogD (pH = 7.4): 2.340975
• Log P: 2.4645233
• 摩尔折射率: 107.436 cm^3
• 极化性: 36.345142 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.85
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4