2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole

• ChemBase编号: 650890
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(c1scnn1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)c1nncs1
• InChI: InChI=1S/C15H15N5OS/c1-21-11-4-2-3-10(7-11)14-17-12-5-6-20(8-13(12)18-14)15-19-16-9-22-15/h2-4,7,9H,5-6,8H2,1H3,(H,17,18)
• InChIKey: MVSOGTSEWXOPBF-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]-1,3,4-thiadiazole
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole
• 别名: 2-(3-methoxyphenyl)-5-(1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.183251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3454998
• LogD (pH = 7.4): 1.8147229
• Log P: 1.826348
• 摩尔折射率: 97.1986 cm^3
• 极化性: 32.2935 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.64
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3