methyl 3-ethyl-2-[(E)-2-phenylethenyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 691798
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1(c(nc2c1ncc(C(=O)OC)c2)/C=C/c1ccccc1)CC
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)/C=C/c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-3-21-16(10-9-13-7-5-4-6-8-13)20-15-11-14(18(22)23-2)12-19-17(15)21/h4-12H,3H2,1-2H3/b10-9+
• InChIKey: ZWJWWIKWPHBLMS-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethyl-2-[(E)-2-phenylethenyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-ethyl-2-[(E)-2-phenylethenyl]imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-ethyl-2-[(E)-2-phenylvinyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5583296
• LogD (pH = 7.4): 3.5584497
• Log P: 3.5584514
• 摩尔折射率: 89.2917 cm^3
• 极化性: 34.306545 Å^3
• 极化表面积: 57.01 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: 3.32
• LOG S: -4.27
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5