5-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 635312
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc2c(n1C)cccc2)c1oc(CN2C(c3c([nH]cn3)CC2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H19N5O3/c1-24-15-5-3-2-4-13(15)23-19(24)16-7-6-12(28-16)10-25-9-8-14-17(22-11-21-14)18(25)20(26)27/h2-7,11,18H,8-10H2,1H3,(H,21,22)(H,26,27)
• InChIKey: UHTCBAGHIKXXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7335236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4895353
• LogD (pH = 7.4): -0.28146255
• Log P: 0.44851592
• 摩尔折射率: 112.1007 cm^3
• 极化性: 40.389713 Å^3
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -4.71
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 4