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

• ChemBase编号: 665840
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(OC)ccc2)c(C2CC2)ocn1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H20N4O3/c1-26-14-4-2-3-13(9-14)19-22-15-7-8-24(10-16(15)23-19)20(25)17-18(12-5-6-12)27-11-21-17/h2-4,9,11-12H,5-8,10H2,1H3,(H,22,23)
• InChIKey: DKAZVQDYFHWIEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2918156
• LogD (pH = 7.4): 1.5044711
• Log P: 1.5080727
• 摩尔折射率: 109.5178 cm^3
• 极化性: 37.869267 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.79
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4