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

• ChemBase编号: 846818
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC12CC3(n4ncnc4)CC(C1)CC(C3)C2
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CNC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C21H27N7O/c1-14-3-4-17(27(14)2)19-26-25-18(29-19)10-23-20-6-15-5-16(7-20)9-21(8-15,11-20)28-13-22-12-24-28/h3-4,12-13,15-16,23H,5-11H2,1-2H3
• InChIKey: CHHWYJUUCDKZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5515242
• LogD (pH = 7.4): 0.18251629
• Log P: 0.9706622
• 摩尔折射率: 132.4724 cm^3
• 极化性: 41.993687 Å^3
• 极化表面积: 86.59 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: 1.36
• LOG S: -2.23
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5