5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-methyl-1,2-oxazole

• ChemBase编号: 663313
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)Cl)onc(c1)C
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C17H15ClN4O2/c1-10-8-15(24-21-10)17(23)22-7-6-13-14(9-22)20-16(19-13)11-2-4-12(18)5-3-11/h2-5,8H,6-7,9H2,1H3,(H,19,20)
• InChIKey: ARKLPCGQUQKBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-methyl-1,2-oxazole
• IUPAC传统名: 5-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-methyl-1,2-oxazole
• 别名: 2-(4-chlorophenyl)-5-[(3-methylisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4993527
• LogD (pH = 7.4): 1.7306181
• Log P: 1.734633
• 摩尔折射率: 101.0899 cm^3
• 极化性: 34.28461 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2