5-(9H-fluoren-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 679455
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc2c(c3c(C2)cccc3)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C21H19N3O2/c25-21(26)20-19-18(22-12-23-19)7-8-24(20)11-13-5-6-17-15(9-13)10-14-3-1-2-4-16(14)17/h1-6,9,12,20H,7-8,10-11H2,(H,22,23)(H,25,26)
• InChIKey: ABASRUBSRAVONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(9H-fluoren-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(9H-fluoren-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(9H-fluoren-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0783666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59155107
• LogD (pH = 7.4): 0.66738755
• Log P: 0.7430313
• 摩尔折射率: 99.7389 cm^3
• 极化性: 39.153603 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -6.85
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3