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

• ChemBase编号: 666084
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c(nn(c1)CC=C)C)CNC1CC(=O)N(Cc2cc(F)ccc2)C1
• Canonical SMILES: C=CCn1nc(c(c1)CNC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN4O/c1-3-7-24-12-16(14(2)22-24)10-21-18-9-19(25)23(13-18)11-15-5-4-6-17(20)8-15/h3-6,8,12,18,21H,1,7,9-11,13H2,2H3
• InChIKey: IVUJOABOTWGSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)pyrrolidin-2-one
• 别名: 4-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-fluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5733033
• LogD (pH = 7.4): 1.1610757
• Log P: 1.9328974
• 摩尔折射率: 106.8934 cm^3
• 极化性: 36.48035 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.29
• 极化表面积: 50.16 Å^2