N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 595962
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1(c(c(cn1)C(NC(=O)c1ccc(N2C(=O)CCC2)cc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C23H23FN4O2/c1-15(21-14-25-28(16(21)2)20-6-3-5-18(24)13-20)26-23(30)17-8-10-19(11-9-17)27-12-4-7-22(27)29/h3,5-6,8-11,13-15H,4,7,12H2,1-2H3,(H,26,30)
• InChIKey: KQEHVTLURILDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.8333845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9453773
• LogD (pH = 7.4): 2.9454703
• Log P: 2.9454715
• 摩尔折射率: 113.6665 cm^3
• 极化性: 42.76742 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5