5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 591466
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)C(=O)O)n(nc(c1)C)CCOCC
• Canonical SMILES: Cc1cc(n(n1)CCOCC)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C16H21N5O4/c1-3-25-7-6-21-12(8-10(2)19-21)15(22)20-5-4-11-13(18-9-17-11)14(20)16(23)24/h8-9,14H,3-7H2,1-2H3,(H,17,18)(H,23,24)
• InChIKey: DSLMHTRRUYNTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: -2.17
• LOG S: -1.19
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 100.4171 cm^3
• 极化性: 33.41398 Å^3
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.9224389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9224274
• LogD (pH = 7.4): -3.1702983
• Log P: -1.792708