5-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 628808
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nc(nn1CC)C1COCC1)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1CC)C1COCC1)C
• InChI: InChI=1S/C14H17N5O/c1-3-19-14(12-6-10(7-15)8-18(12)2)16-13(17-19)11-4-5-20-9-11/h6,8,11H,3-5,9H2,1-2H3
• InChIKey: NYTABTYUORKFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6049446
• LogD (pH = 7.4): 1.6049641
• Log P: 1.6049644
• 摩尔折射率: 97.8604 cm^3
• 极化性: 28.68108 Å^3
• 极化表面积: 68.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.77
• 极化表面积: 68.66 Å^2
• 可自由旋转的化学键: 3