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

• ChemBase编号: 647346
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1nnc(o1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1nnc(o1)C
• InChI: InChI=1S/C17H19N5O2/c1-11-20-21-16(24-11)10-22-7-6-14-15(9-22)19-17(18-14)12-4-3-5-13(8-12)23-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: GSTSJEMHJQGGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1804366
• LogD (pH = 7.4): 0.36316577
• Log P: 0.37807563
• 摩尔折射率: 101.2015 cm^3
• 极化性: 34.476105 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.04
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4