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

• ChemBase编号: 510775
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)CCCn1nnnc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(CCCn1cnnn1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H23N7O3/c1-28-17(26)13-10-15-16(19-11-13)25(14-6-3-2-4-7-14)18(27)24(15)9-5-8-23-12-20-21-22-23/h10-12,14H,2-9H2,1H3
• InChIKey: DWYHTSIBBSWLJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6560863
• LogD (pH = 7.4): 1.6560873
• Log P: 1.6560873
• 摩尔折射率: 113.8537 cm^3
• 极化性: 37.90275 Å^3
• 极化表面积: 106.34 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: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.23
• 极化表面积: 109.72 Å^2
• 可自由旋转的化学键: 7