1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-5-(thiophen-2-yl)-1H-imidazole

• ChemBase编号: 442795
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: n1(c(c(nc1)c1ccccc1)c1sccc1)CC1(CC1)COC
• Canonical SMILES: COCC1(CC1)Cn1cnc(c1c1cccs1)c1ccccc1
• InChI: InChI=1S/C19H20N2OS/c1-22-13-19(9-10-19)12-21-14-20-17(15-6-3-2-4-7-15)18(21)16-8-5-11-23-16/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: TWVPAEJDTSDGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-5-(thiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-5-(thiophen-2-yl)imidazole
• 别名: 1-{[1-(methoxymethyl)cyclopropyl]methyl}-4-phenyl-5-(2-thienyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8721092
• LogD (pH = 7.4): 3.9753075
• Log P: 3.9768355
• 摩尔折射率: 93.4433 cm^3
• 极化性: 38.690197 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.77
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 6