5-[2-(furan-2-yl)-2-phenylethyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 318853
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: n1c([nH]nc1C)CC(c1occc1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(n1)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C15H15N3O/c1-11-16-15(18-17-11)10-13(14-8-5-9-19-14)12-6-3-2-4-7-12/h2-9,13H,10H2,1H3,(H,16,17,18)
• InChIKey: ZTBREZPZBZLDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(furan-2-yl)-2-phenylethyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(furan-2-yl)-2-phenylethyl]-5-methyl-2H-1,2,4-triazole
• 别名: 5-[2-(2-furyl)-2-phenylethyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.710902
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0309
• LogD (pH = 7.4): 3.031418
• Log P: 3.0316334
• 摩尔折射率: 74.419 cm^3
• 极化性: 27.58997 Å^3
• 极化表面积: 54.71 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.46
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4