1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 582293
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(n(nc1C1COCC1)Cc1cc(ccc1)C)c1c[nH]nc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1c1c[nH]nc1)C1COCC1
• InChI: InChI=1S/C17H19N5O/c1-12-3-2-4-13(7-12)10-22-17(15-8-18-19-9-15)20-16(21-22)14-5-6-23-11-14/h2-4,7-9,14H,5-6,10-11H2,1H3,(H,18,19)
• InChIKey: LWDXWMLYMSOAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
• 别名: 1-(3-methylbenzyl)-5-(1H-pyrazol-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.619803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.799189
• LogD (pH = 7.4): 2.798979
• Log P: 2.7992392
• 摩尔折射率: 111.1984 cm^3
• 极化性: 33.70633 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.47
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4