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

• ChemBase编号: 822410
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)CCn1c(nnc1)C)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(CCn1cnnc1C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H24N6O3/c1-13-22-21-12-23(13)8-9-24-16-10-14(18(26)28-2)11-20-17(16)25(19(24)27)15-6-4-3-5-7-15/h10-12,15H,3-9H2,1-2H3
• InChIKey: CUJZOTSDDFNVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexyl-1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-cyclohexyl-1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-cyclohexyl-1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-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): 1.4833287
• LogD (pH = 7.4): 1.4844662
• Log P: 1.4844807
• 摩尔折射率: 104.0201 cm^3
• 极化性: 38.658024 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: 1.19
• LOG S: -3.02
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 6