N-{2-[(4-chlorophenyl)methoxy]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 524484
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c12C(C(=O)NCCOCc3ccc(Cl)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-12-3-1-11(2-4-12)9-23-8-7-19-16(22)15-14-13(5-6-18-15)20-10-21-14/h1-4,10,15,18H,5-9H2,(H,19,22)(H,20,21)
• InChIKey: IMSIFNBMQWLMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.873176
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.32103273
• LogD (pH = 7.4): 0.8183937
• Log P: 0.9183785
• 摩尔折射率: 88.196 cm^3
• 极化性: 34.134193 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 0.17
• LOG S: -3.1
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6