N-(1H-imidazol-2-ylmethyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 609786
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: C1(C(=O)NCc2ncc[nH]2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C12H16N4O2/c1-2-5-16-8-9(6-11(16)17)12(18)15-7-10-13-3-4-14-10/h2-4,9H,1,5-8H2,(H,13,14)(H,15,18)
• InChIKey: CKFXLVGHLHYQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.544513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7835598
• LogD (pH = 7.4): -1.1751666
• Log P: -1.1501285
• 摩尔折射率: 66.0165 cm^3
• 极化性: 25.200993 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5