5-[(2-methylphenyl)methyl]-4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 784955
• 分子式: C18H19N3S
• 平均质量: 309.42856
• 单一同位素质量: 309.12996862
• SMILES: N1(C(c2c([nH]cn2)CC1)c1sccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CN1CCc2c(C1c1cccs1)nc[nH]2
• InChI: InChI=1S/C18H19N3S/c1-13-5-2-3-6-14(13)11-21-9-8-15-17(20-12-19-15)18(21)16-7-4-10-22-16/h2-7,10,12,18H,8-9,11H2,1H3,(H,19,20)
• InChIKey: DYQXAEHHULAZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methylphenyl)methyl]-4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2-methylphenyl)methyl]-4-(thiophen-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2-methylbenzyl)-4-(2-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.928912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9020332
• LogD (pH = 7.4): 3.413949
• Log P: 3.696038
• 摩尔折射率: 91.2324 cm^3
• 极化性: 34.828026 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 2.56
• LOG S: -2.63
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3