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

• ChemBase编号: 754390
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H20FN5O2/c22-17-7-3-16(4-8-17)13-26-14-19(24-25-26)21(29)23-12-15-5-9-18(10-6-15)27-11-1-2-20(27)28/h3-10,14H,1-2,11-13H2,(H,23,29)
• InChIKey: HGDNIUFQCXPSFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4008238
• LogD (pH = 7.4): 2.4008048
• Log P: 2.4008243
• 摩尔折射率: 117.2373 cm^3
• 极化性: 39.429577 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.62
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6