5-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 445435
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(CC(=O)N1Cc2nc[nH]c2CC1C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c1-21(7-11-2-4-12(18)5-3-11)9-16(23)22-8-14-13(19-10-20-14)6-15(22)17(24)25/h2-5,10,15H,6-9H2,1H3,(H,19,20)(H,24,25)
• InChIKey: WANIYZZTMBDDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[N-(4-fluorobenzyl)-N-methylglycyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2026916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.499943
• LogD (pH = 7.4): -2.3598819
• Log P: -2.1769655
• 摩尔折射率: 88.6899 cm^3
• 极化性: 33.732533 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.61
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5