2-ethyl-5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole

• ChemBase编号: 422348
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1[nH]c(cc1)CC)C2
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H22N4O2/c1-3-14-6-9-17(21-14)20(25)24-11-10-16-18(12-24)23-19(22-16)13-4-7-15(26-2)8-5-13/h4-9,21H,3,10-12H2,1-2H3,(H,22,23)
• InChIKey: IGVWZWCJRFBTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• IUPAC传统名: 2-ethyl-5-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrrole
• 别名: 5-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.800595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0175917
• LogD (pH = 7.4): 2.2743535
• Log P: 2.2789693
• 摩尔折射率: 111.1473 cm^3
• 极化性: 38.455193 Å^3
• 极化表面积: 74.01 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: 2
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 4