{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase编号: 761095
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N8O/c1-12-5-6-14(26(12)2)18-25-23-16(27-18)11-20-9-7-15-21-17(24-22-15)13-4-3-8-19-10-13/h3-6,8,10,20H,7,9,11H2,1-2H3,(H,21,22,24)
• InChIKey: FVFNATNRZDNSIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 9.507405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0425872
• LogD (pH = 7.4): 0.5206016
• Log P: 0.79400396
• 摩尔折射率: 124.0976 cm^3
• 极化性: 38.821247 Å^3
• 极化表面积: 110.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.11
• 极化表面积: 110.34 Å^2
• 可自由旋转的化学键: 7