5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 568100
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H17FN4O2/c1-9-11-6-10(18)2-3-12(11)21-14(9)7-22-5-4-13-15(20-8-19-13)16(22)17(23)24/h2-3,6,8,16,21H,4-5,7H2,1H3,(H,19,20)(H,23,24)
• InChIKey: JROALCITXKRUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1420312
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17090881
• LogD (pH = 7.4): -0.2795695
• Log P: -0.05544956
• 摩尔折射率: 87.1451 cm^3
• 极化性: 33.80245 Å^3
• 极化表面积: 85.01 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: 3
• Log P: 0.87
• LOG S: -4.41
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3