N-butyl-N-[(2-fluorophenyl)methyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 580345
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n12c(=O)c(C(=O)N(Cc3c(F)cccc3)CCCC)c[nH]c1cc(n2)C
• Canonical SMILES: CCCCN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN4O2/c1-3-4-9-23(12-14-7-5-6-8-16(14)20)18(25)15-11-21-17-10-13(2)22-24(17)19(15)26/h5-8,10-11,21H,3-4,9,12H2,1-2H3
• InChIKey: RORNVBKHNKWHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-butyl-N-(2-fluorobenzyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.881366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6556616
• LogD (pH = 7.4): 2.655527
• Log P: 2.6556635
• 摩尔折射率: 97.8109 cm^3
• 极化性: 36.186134 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6