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

• ChemBase编号: 330389
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12C(N(CCc1[nH]cn2)CCCCC)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CCCCCN1CCc2c(C1c1ccc(cc1)NC(=O)C)nc[nH]2
• InChI: InChI=1S/C19H26N4O/c1-3-4-5-11-23-12-10-17-18(21-13-20-17)19(23)15-6-8-16(9-7-15)22-14(2)24/h6-9,13,19H,3-5,10-12H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: HKQXWMQZEKWVAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9227085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89042914
• LogD (pH = 7.4): 2.3598504
• Log P: 2.55144
• 摩尔折射率: 98.0263 cm^3
• 极化性: 37.06106 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6