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

• ChemBase编号: 526250
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1n(cnn1)C)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nncn1C)c(=O)n2CC(C)C
• InChI: InChI=1S/C16H20N6O3/c1-10(2)7-22-14-12(5-11(6-17-14)15(23)25-4)21(16(22)24)8-13-19-18-9-20(13)3/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: OTKDIADATCOXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-isobutyl-1-[(4-methyl-4H-1,2,4-triazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8022426
• LogD (pH = 7.4): 0.8023658
• Log P: 0.8023673
• 摩尔折射率: 92.16 cm^3
• 极化性: 33.87898 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.03
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 6