2-chloro-5-{[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 756784
• 分子式: C19H14ClN3S
• 平均质量: 351.85256
• 单一同位素质量: 351.05969614
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)Cn1cnc(c1c1ccsc1)c1ccccc1
• InChI: InChI=1S/C19H14ClN3S/c20-17-7-6-14(10-21-17)11-23-13-22-18(15-4-2-1-3-5-15)19(23)16-8-9-24-12-16/h1-10,12-13H,11H2
• InChIKey: YEANSOCFDRBAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-chloro-5-{[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2-chloro-5-{[4-phenyl-5-(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): 4.598794
• LogD (pH = 7.4): 4.7870336
• Log P: 4.7902184
• 摩尔折射率: 99.115 cm^3
• 极化性: 40.104 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: 4.33
• LOG S: -5.46
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4