1-[2-(1H-imidazol-4-yl)ethyl]-2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazole

• ChemBase编号: 374476
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(c2n(ccn2)CCc2nc[nH]c2)sc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4OS/c1-2-10-22-14(3-1)15-4-5-16(23-15)17-19-7-9-21(17)8-6-13-11-18-12-20-13/h4-5,7,9,11-12,14H,1-3,6,8,10H2,(H,18,20)
• InChIKey: PRKKSDJQQPCCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-[5-(oxan-2-yl)thiophen-2-yl]imidazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.43439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6172441
• LogD (pH = 7.4): 2.6478856
• Log P: 2.7232072
• 摩尔折射率: 100.809 cm^3
• 极化性: 35.18235 Å^3
• 极化表面积: 55.73 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: 1.44
• LOG S: -2.83
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5