1-(3,4-difluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 360310
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]c(c2)C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)C1CC(=O)N(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H18F2N4O2/c1-10-5-12(21-20-10)9-22(2)17(25)11-6-16(24)23(8-11)13-3-4-14(18)15(19)7-13/h3-5,7,11H,6,8-9H2,1-2H3,(H,20,21)
• InChIKey: AJZLCYUBJVDYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3,4-difluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3,4-difluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.482845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91601735
• LogD (pH = 7.4): 0.9161788
• Log P: 0.9161809
• 摩尔折射率: 87.994 cm^3
• 极化性: 32.535877 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4