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

• ChemBase编号: 371237
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)c1[nH]c2c(n1)CNCC2
• InChI: InChI=1S/C16H21N3O/c1-2-3-9-20-13-6-4-5-12(10-13)16-18-14-7-8-17-11-15(14)19-16/h4-6,10,17H,2-3,7-9,11H2,1H3,(H,18,19)
• InChIKey: GNFDKTIZFQDBIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.197061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1452854
• LogD (pH = 7.4): 1.5804738
• Log P: 2.4167826
• 摩尔折射率: 90.4745 cm^3
• 极化性: 31.705994 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.59
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5