5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 740544
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C18H19N5O3/c1-26-13-4-2-12(3-5-13)23-9-7-19-15(23)10-22-8-6-14-16(21-11-20-14)17(22)18(24)25/h2-5,7,9,11,17H,6,8,10H2,1H3,(H,20,21)(H,24,25)
• InChIKey: HYZIWRJZFOSFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[1-(4-methoxyphenyl)-1H-imidazol-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: 0.6305304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.67311233
• LogD (pH = 7.4): -1.1062347
• Log P: -0.5374934
• 摩尔折射率: 104.6621 cm^3
• 极化性: 36.785065 Å^3
• 极化表面积: 96.27 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: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.99
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5