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

• ChemBase编号: 406630
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H17FN4O2/c1-9-11-4-10(18)2-3-12(11)21-14(9)6-22-7-15-13(19-8-20-15)5-16(22)17(23)24/h2-4,8,16,21H,5-7H2,1H3,(H,19,20)(H,23,24)
• InChIKey: JQIVPRWVFKQONP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4388355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7678423
• LogD (pH = 7.4): -0.68174857
• Log P: -0.5642287
• 摩尔折射率: 86.8289 cm^3
• 极化性: 33.878716 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: 1.19
• LOG S: -4.68
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3