5-{[4-(4-ethylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 789093
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12C(N(Cc3cc(no3)C(C)C)CCc1[nH]cn2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C21H26N4O/c1-4-15-5-7-16(8-6-15)21-20-18(22-13-23-20)9-10-25(21)12-17-11-19(14(2)3)24-26-17/h5-8,11,13-14,21H,4,9-10,12H2,1-3H3,(H,22,23)
• InChIKey: RPQXBPKNFFBNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-ethylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-{[4-(4-ethylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-isopropyl-1,2-oxazole
• 别名: 4-(4-ethylphenyl)-5-[(3-isopropylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.93893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9690382
• LogD (pH = 7.4): 3.8297672
• Log P: 3.887164
• 摩尔折射率: 104.0559 cm^3
• 极化性: 39.438362 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.0
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5