2-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 839918
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1oc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-3-6-16(24-13)11-22-10-9-17-18(12-22)21-19(20-17)14-4-7-15(23-2)8-5-14/h3-8H,9-12H2,1-2H3,(H,20,21)
• InChIKey: HBIPULUOEIDNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-methoxyphenyl)-5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1562209
• LogD (pH = 7.4): 2.3617444
• Log P: 2.4602127
• 摩尔折射率: 104.0488 cm^3
• 极化性: 36.225555 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.07
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4