1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 632672
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(nnnc1C)CC(=O)N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C17H19N7O2/c1-11-20-21-22-24(11)10-16(25)23-7-6-14-15(9-23)19-17(18-14)12-4-3-5-13(8-12)26-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: HAFJYZWRODVVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-(3-methoxyphenyl)-5-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.33641747
• LogD (pH = 7.4): -0.123672225
• Log P: -0.1200686
• 摩尔折射率: 117.583 cm^3
• 极化性: 36.064266 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.679163
• 质子受体: 6
• 质子供体: 1