4-{[(5-{1-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-yl}furan-2-yl)methyl]amino}-1-methylpyrrolidin-2-one

• ChemBase编号: 368294
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: n1c(c2oc(cc2)CNC2CC(=O)N(C2)C)ccn1Cc1cc(c(cc1)F)F
• Canonical SMILES: CN1CC(CC1=O)NCc1ccc(o1)c1ccn(n1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N4O2/c1-25-12-14(9-20(25)27)23-10-15-3-5-19(28-15)18-6-7-26(24-18)11-13-2-4-16(21)17(22)8-13/h2-8,14,23H,9-12H2,1H3
• InChIKey: AUMUNYVUDGLORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-{1-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-yl}furan-2-yl)methyl]amino}-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-{[(5-{1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl}furan-2-yl)methyl]amino}-1-methylpyrrolidin-2-one
• 别名: 4-[({5-[1-(3,4-difluorobenzyl)-1H-pyrazol-3-yl]-2-furyl}methyl)amino]-1-methyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18870379
• LogD (pH = 7.4): 1.8373598
• Log P: 2.2263029
• 摩尔折射率: 110.3882 cm^3
• 极化性: 38.721252 Å^3
• 极化表面积: 63.3 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: 3.47
• LOG S: -4.98
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6