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

• ChemBase编号: 389202
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-28-11-10-24-14-17(12-19(24)26)13-21-20(27)18-15-25(23-22-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,21,27)
• InChIKey: ICDBGXHGZKUERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0236186
• LogD (pH = 7.4): 1.0236009
• Log P: 1.0236189
• 摩尔折射率: 117.1284 cm^3
• 极化性: 40.00872 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 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: -3.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9