N-(2-phenoxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 680664
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12C(C(=O)NCCOc3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCOc1ccccc1
• InChI: InChI=1S/C15H18N4O2/c20-15(14-13-12(6-7-16-14)18-10-19-13)17-8-9-21-11-4-2-1-3-5-11/h1-5,10,14,16H,6-9H2,(H,17,20)(H,18,19)
• InChIKey: JRPVOYJQOLSKPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8851795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9585253
• LogD (pH = 7.4): 0.18090215
• Log P: 0.28088576
• 摩尔折射率: 78.2873 cm^3
• 极化性: 30.394283 Å^3
• 极化表面积: 79.04 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: 3
• Log P: -0.54
• LOG S: -2.14
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5