4-[(4-methylphenyl)[2-(thiophen-3-yl)-1H-imidazol-1-yl]methyl]pyridine

• ChemBase编号: 724586
• 分子式: C20H17N3S
• 平均质量: 331.43408
• 单一同位素质量: 331.11431856
• SMILES: n1(c(c2cscc2)ncc1)C(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(n1ccnc1c1cscc1)c1ccncc1
• InChI: InChI=1S/C20H17N3S/c1-15-2-4-16(5-3-15)19(17-6-9-21-10-7-17)23-12-11-22-20(23)18-8-13-24-14-18/h2-14,19H,1H3
• InChIKey: JSZUGEWVSMVBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)[2-(thiophen-3-yl)-1H-imidazol-1-yl]methyl]pyridine
• IUPAC传统名: 4-[(4-methylphenyl)[2-(thiophen-3-yl)imidazol-1-yl]methyl]pyridine
• 别名: 4-{(4-methylphenyl)[2-(3-thienyl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.082017
• LogD (pH = 7.4): 4.673539
• Log P: 4.6881266
• 摩尔折射率: 107.8966 cm^3
• 极化性: 37.896923 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.43
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4