5-oxo-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 674954
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CC(C(=O)NCc2n(ccn2)CCC)C1)Cc1ccncc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O2/c1-2-8-22-9-7-20-16(22)11-21-18(25)15-10-17(24)23(13-15)12-14-3-5-19-6-4-14/h3-7,9,15H,2,8,10-13H2,1H3,(H,21,25)
• InChIKey: AISSOCQAEQVYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(1-propylimidazol-2-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.229934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91762304
• LogD (pH = 7.4): -0.28999737
• Log P: -0.27157116
• 摩尔折射率: 93.4788 cm^3
• 极化性: 35.874767 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.76
• LOG S: -1.05
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7