5-cyclobutanecarbonyl-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 822916
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1CCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H21N3O2/c1-23-14-7-3-6-13(10-14)17-19-15-8-9-21(11-16(15)20-17)18(22)12-4-2-5-12/h3,6-7,10,12H,2,4-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: FNKMNQLAVFUSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-cyclobutanecarbonyl-2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(cyclobutylcarbonyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.710836
• LogD (pH = 7.4): 1.9235871
• Log P: 1.9271908
• 摩尔折射率: 98.167 cm^3
• 极化性: 34.40206 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3