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

• ChemBase编号: 630383
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C25H29FN4O/c1-17(2)29(16-22-10-11-24(31)27-22)14-20-15-30(23-9-4-6-18(3)12-23)28-25(20)19-7-5-8-21(26)13-19/h4-9,12-13,15,17,22H,10-11,14,16H2,1-3H3,(H,27,31)
• InChIKey: HNGLTBBVRDPYAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.628546
• LogD (pH = 7.4): 3.268902
• Log P: 4.771676
• 摩尔折射率: 122.1107 cm^3
• 极化性: 48.365643 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6