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

• ChemBase编号: 725557
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(=O)n(c2c(n1Cc1nc(nn1C)C)cc(C(=O)OC)cn2)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nc(nn1C)C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H24N6O3/c1-12-21-16(23(2)22-12)11-24-15-9-13(18(26)28-3)10-20-17(15)25(19(24)27)14-7-5-4-6-8-14/h9-10,14H,4-8,11H2,1-3H3
• InChIKey: YRIMDKWHQHBKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexyl-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-cyclohexyl-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-cyclohexyl-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): 3.0000956
• LogD (pH = 7.4): 3.0004873
• Log P: 3.0004923
• 摩尔折射率: 114.0642 cm^3
• 极化性: 38.5691 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 5