methyl 5-cyclopentanecarbonyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 692276
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)C(=O)C1CCCC1
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)C1CCCC1
• InChI: InChI=1S/C14H19N3O3/c1-20-14(19)12-6-10-11(16-8-15-10)7-17(12)13(18)9-4-2-3-5-9/h8-9,12H,2-7H2,1H3,(H,15,16)
• InChIKey: GUJSGALHRUYFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyclopentanecarbonyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-cyclopentanecarbonyl-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-(cyclopentylcarbonyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 12.297183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.090920396
• LogD (pH = 7.4): 0.49456608
• Log P: 0.51754713
• 摩尔折射率: 71.6362 cm^3
• 极化性: 27.96776 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.21
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2