N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 829227
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n(cnn2)CCOC)C)C1)C(C)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)C1CC(=O)N(C1)C(C)C)C
• InChI: InChI=1S/C15H25N5O3/c1-11(2)20-8-12(7-14(20)21)15(22)18(3)9-13-17-16-10-19(13)5-6-23-4/h10-12H,5-9H2,1-4H3
• InChIKey: PBZQIIFNGHFRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6681842
• LogD (pH = 7.4): -1.6680717
• Log P: -1.6680703
• 摩尔折射率: 87.0743 cm^3
• 极化性: 32.583046 Å^3
• 极化表面积: 80.56 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: 0
• Log P: -1.32
• LOG S: -1.74
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7