5-[({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 508785
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-13(2)24(12-15-8-9-18(25)21-15)11-14-10-23(3)22-19(14)16-6-4-5-7-17(16)20/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: IYJQKZGBLULAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.885624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56363463
• LogD (pH = 7.4): 1.0612578
• Log P: 2.600296
• 摩尔折射率: 107.6112 cm^3
• 极化性: 38.076324 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5