1-(2-methylphenyl)-3-(oxolan-3-yl)-5-(1H-pyrrol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 328662
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(c(nc(n1)C1COCC1)c1c[nH]cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(nc1c1cc[nH]c1)C1CCOC1
• InChI: InChI=1S/C17H18N4O/c1-12-4-2-3-5-15(12)21-17(13-6-8-18-10-13)19-16(20-21)14-7-9-22-11-14/h2-6,8,10,14,18H,7,9,11H2,1H3
• InChIKey: XNNIIOWSJUULSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-(oxolan-3-yl)-5-(1H-pyrrol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methylphenyl)-3-(oxolan-3-yl)-5-(1H-pyrrol-3-yl)-1,2,4-triazole
• 别名: 1-(2-methylphenyl)-5-(1H-pyrrol-3-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.470604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4417217
• LogD (pH = 7.4): 3.4417355
• Log P: 3.4417355
• 摩尔折射率: 97.1155 cm^3
• 极化性: 33.525013 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.73
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3