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

• ChemBase编号: 531672
• 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)Cc1ncccc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-8-22-9-7-20-16(22)11-21-18(25)14-10-17(24)23(12-14)13-15-5-3-4-6-19-15/h3-7,9,14H,2,8,10-13H2,1H3,(H,21,25)
• InChIKey: AWBDNVMYRQPRCC-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(1-propylimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(1-propyl-1H-imidazol-2-yl)methyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.238057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7442336
• LogD (pH = 7.4): -0.20713338
• Log P: -0.19009927
• 摩尔折射率: 92.9566 cm^3
• 极化性: 35.87585 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