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

• ChemBase编号: 833316
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C1CCSC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1CSCC1
• InChI: InChI=1S/C17H21N3OS/c1-21-14-4-2-12(3-5-14)17-18-15-6-8-20(10-16(15)19-17)13-7-9-22-11-13/h2-5,13H,6-11H2,1H3,(H,18,19)
• InChIKey: OBPWGFYRINCGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-(thiolan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-methoxyphenyl)-5-(tetrahydro-3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13750175
• LogD (pH = 7.4): 1.6492742
• Log P: 2.1127245
• 摩尔折射率: 101.6373 cm^3
• 极化性: 35.868484 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.73
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3