5-[5-(oxolan-2-yl)thiophen-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 677931
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3OS/c1-2-5-13(6-3-1)8-11-17-19-18(21-20-17)16-10-9-15(23-16)14-7-4-12-22-14/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,19,20,21)
• InChIKey: ZMLURZGERLWQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(oxolan-2-yl)thiophen-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[5-(oxolan-2-yl)thiophen-2-yl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 3-(2-phenylethyl)-5-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.633424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.487997
• LogD (pH = 7.4): 4.464381
• Log P: 4.4883275
• 摩尔折射率: 103.4207 cm^3
• 极化性: 35.639732 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5