N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 594570
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-24-14-17(12-19(24)26)13-23(2)20(27)18-15-25(22-21-18)11-7-10-16-8-5-4-6-9-16/h4-10,15,17H,3,11-14H2,1-2H3/b10-7+
• InChIKey: JLJNEYMLWQKGEZ-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5277641
• LogD (pH = 7.4): 1.5277643
• Log P: 1.5277643
• 摩尔折射率: 116.6928 cm^3
• 极化性: 39.27388 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7