5-(1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 822732
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(C(=O)N2C(c3nc(no3)C(C)C)CCC2)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H24N6O3/c1-13(2)18-21-19(29-23-18)17-5-4-10-26(17)20(27)16-12-25(24-22-16)11-14-6-8-15(28-3)9-7-14/h6-9,12-13,17H,4-5,10-11H2,1-3H3
• InChIKey: YWDGHEUXSSNOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-(1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.938364
• LogD (pH = 7.4): 2.938364
• Log P: 2.938364
• 摩尔折射率: 118.5618 cm^3
• 极化性: 39.831287 Å^3
• 极化表面积: 99.17 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: 0
• Log P: -0.04
• LOG S: -3.37
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6