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

• ChemBase编号: 764107
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1CCCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C19H23N3O2/c1-24-15-8-4-7-14(11-15)18-20-16-9-10-22(12-17(16)21-18)19(23)13-5-2-3-6-13/h4,7-8,11,13H,2-3,5-6,9-10,12H2,1H3,(H,20,21)
• InChIKey: DAFAXEXPQFZYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentanecarbonyl-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-cyclopentanecarbonyl-2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(cyclopentylcarbonyl)-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): 2.1554046
• LogD (pH = 7.4): 2.3681557
• Log P: 2.3717594
• 摩尔折射率: 102.768 cm^3
• 极化性: 36.244232 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: 2.94
• LOG S: -4.08
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3