3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

• ChemBase编号: 545592
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: n1(nc(cn1)CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1cnn(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C21H23N5O2S/c27-19(22-14-16-15-23-26(25-16)17-5-2-1-3-6-17)8-10-21(11-9-20(28)24-21)13-18-7-4-12-29-18/h1-7,12,15H,8-11,13-14H2,(H,22,27)(H,24,28)
• InChIKey: DMAJFSQLFIBLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]propanamide
• 别名: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.56096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4534998
• LogD (pH = 7.4): 1.4534997
• Log P: 1.4535
• 摩尔折射率: 122.1435 cm^3
• 极化性: 43.029556 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8