3-(5-amino-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: 818824
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2nc([nH]n2)N)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H19N7O2/c18-17-19-13(21-22-17)8-9-14(25)24-10-4-7-12(24)16-20-15(23-26-16)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H3,18,19,21,22)
• InChIKey: JCFXSZFBIDBXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-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-amino-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: 3-{3-oxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1218271
• LogD (pH = 7.4): 2.117869
• Log P: 2.1539066
• 摩尔折射率: 107.4796 cm^3
• 极化性: 35.782764 Å^3
• 极化表面积: 126.82 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: 2
• Log P: 0.9
• LOG S: -2.54
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 5