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

• ChemBase编号: 372834
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nnc([nH]1)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C16H20N6O2/c1-11-19-14(21-20-11)4-7-18-16(24)13-8-15(23)22(10-13)9-12-2-5-17-6-3-12/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: AVSVRELNKMAUMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0855894
• LogD (pH = 7.4): -1.976893
• Log P: -1.9749517
• 摩尔折射率: 88.6658 cm^3
• 极化性: 33.193317 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: -2.0
• LOG S: 0.1
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6