3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 571387
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H20N6O2/c1-12-19-15(22-21-12)9-10-16(25)24-11-5-8-14(24)18-20-17(23-26-18)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,19,21,22)
• InChIKey: STVVOEJFDSHKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4540105
• LogD (pH = 7.4): 2.4470327
• Log P: 2.4548044
• 摩尔折射率: 107.7466 cm^3
• 极化性: 36.39202 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5