1-[(2-chlorophenyl)methyl]-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 385409
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-27-7-6-23-10-13(8-17(23)25)9-20-18(26)16-12-24(22-21-16)11-14-4-2-3-5-15(14)19/h2-5,12-13H,6-11H2,1H3,(H,20,26)
• InChIKey: VWAQROIAWRYOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7184515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8944334
• LogD (pH = 7.4): 0.8944153
• Log P: 0.8944338
• 摩尔折射率: 112.5772 cm^3
• 极化性: 38.336452 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.92
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7