5-({5-[5-(oxolan-2-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 391639
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncn[nH]1)c1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C20H19N5OS/c1-2-5-14(6-3-1)19-20(25(13-22-19)11-18-21-12-23-24-18)17-9-8-16(27-17)15-7-4-10-26-15/h1-3,5-6,8-9,12-13,15H,4,7,10-11H2,(H,21,23,24)
• InChIKey: GEVXLSNHQAMNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-[5-(oxolan-2-yl)thiophen-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-({5-[5-(oxolan-2-yl)thiophen-2-yl]-4-phenylimidazol-1-yl}methyl)-2H-1,2,4-triazole
• 别名: 5-({4-phenyl-5-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.687496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2517161
• LogD (pH = 7.4): 3.3223543
• Log P: 3.3449867
• 摩尔折射率: 105.9408 cm^3
• 极化性: 42.31298 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5