methyl 3-ethyl-2-[3-(1H-pyrazol-3-yl)phenyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 518611
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C19H17N5O2/c1-3-24-17(13-6-4-5-12(9-13)15-7-8-21-23-15)22-16-10-14(19(25)26-2)11-20-18(16)24/h4-11H,3H2,1-2H3,(H,21,23)
• InChIKey: BUJANYBWEQMPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethyl-2-[3-(1H-pyrazol-3-yl)phenyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-ethyl-2-[3-(1H-pyrazol-3-yl)phenyl]imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-ethyl-2-[3-(1H-pyrazol-3-yl)phenyl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 14.799625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.355041
• LogD (pH = 7.4): 3.3552814
• Log P: 3.3552845
• 摩尔折射率: 107.988 cm^3
• 极化性: 39.152287 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 3.32
• LOG S: -4.57
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5