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

• ChemBase编号: 402284
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)c1n[nH]cc1
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)c1n[nH]cc1
• InChI: InChI=1S/C13H13N5O2/c1-3-18-11-10(6-8(7-14-11)13(19)20-2)16-12(18)9-4-5-15-17-9/h4-7H,3H2,1-2H3,(H,15,17)
• InChIKey: SSNYVYMIKIFYMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7772665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7080384
• LogD (pH = 7.4): 1.7080587
• Log P: 1.7080592
• 摩尔折射率: 82.8518 cm^3
• 极化性: 28.216215 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.53
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4