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

• ChemBase编号: 515605
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1n(cnn1)C)CCC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nncn1C)c(=O)n2CCC(C)C
• InChI: InChI=1S/C17H22N6O3/c1-11(2)5-6-22-15-13(7-12(8-18-15)16(24)26-4)23(17(22)25)9-14-20-19-10-21(14)3/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: PCHIUVYKQQUFKC-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-(3-methylbutyl)-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-(3-methylbutyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-(3-methylbutyl)-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): 1.1688575
• LogD (pH = 7.4): 1.1689807
• Log P: 1.1689823
• 摩尔折射率: 96.838 cm^3
• 极化性: 35.70759 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 7