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

• ChemBase编号: 782180
• 分子式: C16H25N7O3
• 平均质量: 363.4148
• 单一同位素质量: 363.2018877
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1C(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1C(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C16H25N7O3/c1-10(2)23-11(3)17-15(20-23)19-16(24)22-8-5-6-12(22)14-18-13(21-26-14)7-9-25-4/h10,12H,5-9H2,1-4H3,(H,19,20,24)
• InChIKey: QTYVPEPZARNZMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.629611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4917991
• LogD (pH = 7.4): 1.4917752
• Log P: 1.4917998
• 摩尔折射率: 108.6419 cm^3
• 极化性: 35.268745 Å^3
• 极化表面积: 111.2 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: 7
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.7
• 极化表面积: 111.2 Å^2
• 可自由旋转的化学键: 6