2-methyl-5-[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]pyridine

• ChemBase编号: 424831
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(n(c2cnc(cc2)C)ccn1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nccn1c1ccc(nc1)C
• InChI: InChI=1S/C18H19N3O3/c1-12-5-6-14(11-20-12)21-8-7-19-18(21)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3
• InChIKey: QEHKUPSAWZUKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]pyridine
• IUPAC传统名: 2-methyl-5-[2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]pyridine
• 别名: 2-methyl-5-[2-(3,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4512717
• LogD (pH = 7.4): 2.1840403
• Log P: 2.2018645
• 摩尔折射率: 110.9322 cm^3
• 极化性: 36.102783 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.63
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5