N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 413391
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O2/c1-20-14(6-7-18-20)16(23)19-13-8-15(22)21(10-13)9-11-2-4-12(17)5-3-11/h2-7,13H,8-10H2,1H3,(H,19,23)
• InChIKey: DIUQJFSZHOGYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.527016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5062307
• LogD (pH = 7.4): 0.50624585
• Log P: 0.5062461
• 摩尔折射率: 93.7438 cm^3
• 极化性: 30.760935 Å^3
• 极化表面积: 67.23 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: 1.61
• LOG S: -3.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4