1-{3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 318183
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CCCn1nnnc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CCCn1cnnn1
• InChI: InChI=1S/C17H21N7O/c1-25-14-5-3-13(4-6-14)17-19-15-7-10-23(11-16(15)20-17)8-2-9-24-12-18-21-22-24/h3-6,12H,2,7-11H2,1H3,(H,19,20)
• InChIKey: DFPHDVFDAVBKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrazole
• 别名: 2-(4-methoxyphenyl)-5-[3-(1H-tetrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.32429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7442855
• LogD (pH = 7.4): 0.099713564
• Log P: 0.7170781
• 摩尔折射率: 118.3266 cm^3
• 极化性: 36.26914 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.05
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6