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

• ChemBase编号: 721076
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1cncc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCn1cncc1
• InChI: InChI=1S/C16H19N5O2/c22-15-9-13(10-21(15)11-14-3-1-2-4-18-14)16(23)19-6-8-20-7-5-17-12-20/h1-5,7,12-13H,6,8-11H2,(H,19,23)
• InChIKey: PBXBVOUWVQCZKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6147574
• LogD (pH = 7.4): -1.1329622
• Log P: -1.0653483
• 摩尔折射率: 83.8334 cm^3
• 极化性: 32.28517 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.73
• LOG S: -0.02
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6