2-(4-chlorophenyl)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 372796
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C1(COC)CCC1)C2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-25-12-19(8-2-9-19)18(24)23-10-7-15-16(11-23)22-17(21-15)13-3-5-14(20)6-4-13/h3-6H,2,7-12H2,1H3,(H,21,22)
• InChIKey: PPLAQONNTFGWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-chlorophenyl)-5-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-chlorophenyl)-5-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3718922
• LogD (pH = 7.4): 2.603259
• Log P: 2.6072764
• 摩尔折射率: 107.5355 cm^3
• 极化性: 38.13156 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4