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

• ChemBase编号: 503061
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)CCn1cnnc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(CCn1cnnc1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H22N6O3/c1-27-17(25)13-9-15-16(19-10-13)24(14-5-3-2-4-6-14)18(26)23(15)8-7-22-11-20-21-12-22/h9-12,14H,2-8H2,1H3
• InChIKey: BSZBHQBHOKBPSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.361416
• 摩尔折射率: 99.5794 cm^3
• 极化性: 36.902176 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3611432
• LogD (pH = 7.4): 1.3614125

Provided by Chembridge

• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0