4-methyl-4-(phenoxymethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 781751
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c12C(NCCc2[nH]cn1)(COc1ccccc1)C
• Canonical SMILES: CC1(NCCc2c1nc[nH]2)COc1ccccc1
• InChI: InChI=1S/C14H17N3O/c1-14(9-18-11-5-3-2-4-6-11)13-12(7-8-17-14)15-10-16-13/h2-6,10,17H,7-9H2,1H3,(H,15,16)
• InChIKey: FIMZCXNXNVBYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.935758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49473763
• LogD (pH = 7.4): 1.0159845
• Log P: 1.5145564
• 摩尔折射率: 70.0469 cm^3
• 极化性: 27.337532 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.35
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3