N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 635820
• 分子式: C14H15N7O3
• 平均质量: 329.314
• 单一同位素质量: 329.12363738
• SMILES: n1c(n[nH]c1NC(=O)N1C(c2nonc2C)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C14H15N7O3/c1-8-11(20-24-19-8)9-4-2-6-21(9)14(22)16-13-15-12(17-18-13)10-5-3-7-23-10/h3,5,7,9H,2,4,6H2,1H3,(H2,15,16,17,18,22)
• InChIKey: HQCIZDZVXQTFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 6.8491964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6305616
• LogD (pH = 7.4): 1.0319812
• Log P: 1.6490277
• 摩尔折射率: 95.8667 cm^3
• 极化性: 30.86003 Å^3
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.67
• 极化表面积: 125.97 Å^2
• 可自由旋转的化学键: 3