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

• ChemBase编号: 786705
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H19N5O3/c1-26-13-4-2-12(3-5-13)23-7-6-19-17(23)10-22-9-15-14(20-11-21-15)8-16(22)18(24)25/h2-7,11,16H,8-10H2,1H3,(H,20,21)(H,24,25)
• InChIKey: MKVHPDPAJLDCIN-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-6-carboxylic acid
• IUPAC传统名: 5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 1.66
• LOG S: -5.26
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 104.5119 cm^3
• 极化性: 36.861603 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
• Acid pKa: 3.7239308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.87841576
• LogD (pH = 7.4): -1.751443
• Log P: -0.8432111