5-(3-phenoxypropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 374959
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c12c(CC(N(C2)CCCOc2ccccc2)C(=O)O)[nH]cn1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCCOc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-16(21)15-9-13-14(18-11-17-13)10-19(15)7-4-8-22-12-5-2-1-3-6-12/h1-3,5-6,11,15H,4,7-10H2,(H,17,18)(H,20,21)
• InChIKey: XWLVUQIUDZFQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenoxypropyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(3-phenoxypropyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(3-phenoxypropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.113681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5970545
• LogD (pH = 7.4): -1.6597676
• Log P: -1.527663
• 摩尔折射率: 81.5783 cm^3
• 极化性: 31.623507 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.66
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6