5-(2-methyl-1-benzofuran-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 427149
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H15N3O4/c1-9-4-11-5-10(2-3-15(11)24-9)16(21)20-7-13-12(18-8-19-13)6-14(20)17(22)23/h2-5,8,14H,6-7H2,1H3,(H,18,19)(H,22,23)
• InChIKey: XGMKOIIYXSFYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7893288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.607057
• LogD (pH = 7.4): -1.8356653
• Log P: -0.5258608
• 摩尔折射率: 85.0932 cm^3
• 极化性: 32.887486 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.15
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 2