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

• ChemBase编号: 422296
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c2c(n1Cc1nn(cc1)CC)cc(C(=O)OC)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1ccn(n1)CC)CC
• InChI: InChI=1S/C19H25N5O3/c1-5-15(6-2)24-17-16(10-13(11-20-17)18(25)27-4)23(19(24)26)12-14-8-9-22(7-3)21-14/h8-11,15H,5-7,12H2,1-4H3
• InChIKey: FIZYMQPCFQPGII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0246716
• LogD (pH = 7.4): 3.0247104
• Log P: 3.024711
• 摩尔折射率: 112.3663 cm^3
• 极化性: 38.37753 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.49
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 8