N-(4-{[4-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide

• ChemBase编号: 401597
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(NC(=O)C)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H24N4O2/c1-15(27)25-18-8-6-16(7-9-18)13-26-11-10-20-21(24-14-23-20)22(26)17-4-3-5-19(12-17)28-2/h3-9,12,14,22H,10-11,13H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: VANRNEBJULQJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.922589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3731135
• LogD (pH = 7.4): 2.285941
• Log P: 2.3497741
• 摩尔折射率: 110.6275 cm^3
• 极化性: 41.80216 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.99
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5