4-({[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 598683
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: N1(C(=O)CC(C1)CNc1nc(c2ccc(cc2)F)cnn1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5O2/c1-25-7-6-23-11-12(8-16(23)24)9-19-17-21-15(10-20-22-17)13-2-4-14(18)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,19,21,22)
• InChIKey: ABEXMFODUVSAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-({[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.755636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48267493
• LogD (pH = 7.4): 0.48282444
• Log P: 0.48282653
• 摩尔折射率: 93.9443 cm^3
• 极化性: 35.335304 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.87
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6