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

• ChemBase编号: 863180
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)N1CCOCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H19ClN4O2/c18-13-3-1-12(2-4-13)16-19-14-5-6-22(11-15(14)20-16)17(23)21-7-9-24-10-8-21/h1-4H,5-11H2,(H,19,20)
• InChIKey: NIUJPNSPXREZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]morpholine
• IUPAC传统名: 4-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]morpholine
• 别名: 2-(4-chlorophenyl)-5-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1248629
• LogD (pH = 7.4): 1.3558396
• Log P: 1.359848
• 摩尔折射率: 102.053 cm^3
• 极化性: 35.603596 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.09
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1