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

• ChemBase编号: 618395
• 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)NCCc1nc[nH]c1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N5O2/c22-15-7-12(9-21(15)10-14-3-1-2-5-18-14)16(23)19-6-4-13-8-17-11-20-13/h1-3,5,8,11-12H,4,6-7,9-10H2,(H,17,20)(H,19,23)
• InChIKey: RJQLYWVTVNCOJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8545738
• LogD (pH = 7.4): -1.1000419
• Log P: -1.0477875
• 摩尔折射率: 83.6375 cm^3
• 极化性: 32.284668 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -1.82
• LOG S: 0.06
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6