N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 744995
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C)C
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)7-16-9-18(24(3)23-16)20(27)22-17-10-19(26)25(12-17)11-14-5-4-6-15(21)8-14/h4-6,8-9,13,17H,7,10-12H2,1-3H3,(H,22,27)
• InChIKey: PMFXDBLCKXJTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.522411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0696526
• LogD (pH = 7.4): 2.0697389
• Log P: 2.0697398
• 摩尔折射率: 112.1118 cm^3
• 极化性: 38.0041 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: 1.46
• LOG S: -3.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6