1-ethyl-2-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 618551
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1nccn1CC
• InChI: InChI=1S/C19H23N5O/c1-3-24-11-9-20-18(24)13-23-10-8-16-17(12-23)22-19(21-16)14-4-6-15(25-2)7-5-14/h4-7,9,11H,3,8,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: WUSDXQXQSHMXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-ethyl-2-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.323996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35249856
• LogD (pH = 7.4): 1.6596214
• Log P: 1.7355852
• 摩尔折射率: 108.4353 cm^3
• 极化性: 38.01492 Å^3
• 极化表面积: 58.97 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: 2.37
• LOG S: -2.68
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5