2-(1-phenyl-1H-pyrazol-5-yl)-1-(thiolan-3-yl)-1H-imidazole

• ChemBase编号: 785760
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: c1(c2n(ccn2)C2CCSC2)n(ncc1)c1ccccc1
• Canonical SMILES: C1SCC(C1)n1ccnc1c1ccnn1c1ccccc1
• InChI: InChI=1S/C16H16N4S/c1-2-4-13(5-3-1)20-15(6-8-18-20)16-17-9-10-19(16)14-7-11-21-12-14/h1-6,8-10,14H,7,11-12H2
• InChIKey: SKVYYFVPFMVYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-phenyl-1H-pyrazol-5-yl)-1-(thiolan-3-yl)-1H-imidazole
• IUPAC传统名: 2-(2-phenylpyrazol-3-yl)-1-(thiolan-3-yl)imidazole
• 别名: 1-phenyl-5-[1-(tetrahydro-3-thienyl)-1H-imidazol-2-yl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5002685
• LogD (pH = 7.4): 2.7413926
• Log P: 2.7458348
• 摩尔折射率: 96.992 cm^3
• 极化性: 34.129417 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.96
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3