N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 662082
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c12c(C(=O)NC3CC(=O)N(C3)Cc3ccc(F)cc3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O2/c1-12-7-21-18-16(8-22-25(18)9-12)19(27)23-15-6-17(26)24(11-15)10-13-2-4-14(20)5-3-13/h2-5,7-9,15H,6,10-11H2,1H3,(H,23,27)
• InChIKey: ZYWLVBWBACHEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.911978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3515298
• LogD (pH = 7.4): 1.3515319
• Log P: 1.351533
• 摩尔折射率: 107.7197 cm^3
• 极化性: 36.008858 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4