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

• ChemBase编号: 630242
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cn2)CCOCC)Cc1c(nn(c1)C)C
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)Cc1cn(nc1C)C)C(=O)OC
• InChI: InChI=1S/C18H23N5O4/c1-5-27-7-6-22-16-15(8-13(9-19-16)17(24)26-4)23(18(22)25)11-14-10-21(3)20-12(14)2/h8-10H,5-7,11H2,1-4H3
• InChIKey: RCFRGNDMPHBMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2085046
• LogD (pH = 7.4): 1.2091972
• Log P: 1.209206
• 摩尔折射率: 110.3081 cm^3
• 极化性: 37.195354 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 8