1-[(2-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 622804
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN5O2/c18-14-6-2-1-5-13(14)11-23-12-15(20-21-23)17(25)19-8-4-10-22-9-3-7-16(22)24/h1-2,5-6,12H,3-4,7-11H2,(H,19,25)
• InChIKey: GURVTKASBOYEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88007295
• LogD (pH = 7.4): 0.880055
• Log P: 0.8800733
• 摩尔折射率: 101.8015 cm^3
• 极化性: 33.590218 Å^3
• 极化表面积: 80.12 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: 0.77
• LOG S: -3.24
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7