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

• ChemBase编号: 754283
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12C(c3c(OC4CCCC4)cccc3)NCCc2[nH]cn1
• Canonical SMILES: C1CCC(C1)Oc1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H21N3O/c1-2-6-12(5-1)21-15-8-4-3-7-13(15)16-17-14(9-10-18-16)19-11-20-17/h3-4,7-8,11-12,16,18H,1-2,5-6,9-10H2,(H,19,20)
• InChIKey: SKRZYMFNVJMJDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0274934
• LogD (pH = 7.4): 2.2047327
• Log P: 2.3592446
• 摩尔折射率: 82.2704 cm^3
• 极化性: 32.129925 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 2.14
• LOG S: -2.09
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3