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

• ChemBase编号: 424851
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(nc(n[nH]1)C1CCOCC1)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C13H15N5O/c1-18-8-9(7-14)6-11(18)13-15-12(16-17-13)10-2-4-19-5-3-10/h6,8,10H,2-5H2,1H3,(H,15,16,17)
• InChIKey: UOJMXBOLDMYCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]pyrrole-3-carbonitrile
• 别名: 1-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.5161085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4898119
• LogD (pH = 7.4): 1.2562962
• Log P: 1.493893
• 摩尔折射率: 82.6508 cm^3
• 极化性: 26.922712 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.75
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 2