2-{1-[(2-ethoxypyridin-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 831426
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nc2c(n1C)cccc2)c1n(Cc2c(nccc2)OCC)ccn1
• Canonical SMILES: CCOc1ncccc1Cn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H19N5O/c1-3-25-19-14(7-6-10-21-19)13-24-12-11-20-17(24)18-22-15-8-4-5-9-16(15)23(18)2/h4-12H,3,13H2,1-2H3
• InChIKey: XANNRSSAFYBWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxypyridin-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-ethoxypyridin-3-yl)methyl]imidazol-2-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(2-ethoxypyridin-3-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2253344
• LogD (pH = 7.4): 3.2901955
• Log P: 3.2910962
• 摩尔折射率: 116.7647 cm^3
• 极化性: 37.644943 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.84
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5