1-(4-tert-butylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 561296
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c12c([nH]cn1)CCN(C2)CCCC(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H27N3O/c1-20(2,3)16-8-6-15(7-9-16)19(24)5-4-11-23-12-10-17-18(13-23)22-14-21-17/h6-9,14H,4-5,10-13H2,1-3H3,(H,21,22)
• InChIKey: NGQDZDRRRWYYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 1-(4-tert-butylphenyl)-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: 1-(4-tert-butylphenyl)-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 13.044348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.791182
• LogD (pH = 7.4): 2.7930572
• Log P: 2.9117851
• 摩尔折射率: 98.3528 cm^3
• 极化性: 37.693344 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6