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

• ChemBase编号: 670248
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCc1c(n2ncnc2)nccc1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CNCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H18N8O/c1-12-5-6-14(24(12)2)17-23-22-15(26-17)9-18-8-13-4-3-7-20-16(13)25-11-19-10-21-25/h3-7,10-11,18H,8-9H2,1-2H3
• InChIKey: UKUVYLGIPBIHHR-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-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72800857
• LogD (pH = 7.4): 0.44828078
• Log P: 0.5346508
• 摩尔折射率: 109.6479 cm^3
• 极化性: 36.391277 Å^3
• 极化表面积: 99.48 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: 1
• Log P: -0.9
• LOG S: -1.29
• 极化表面积: 99.48 Å^2
• 可自由旋转的化学键: 6