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

• ChemBase编号: 720215
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: N1(C(=O)c2c(nn(c2)CCC)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: Cc1nn(cc1C(=O)N1Cc2nc[nH]c2CC1C(=O)O)CCC
• InChI: InChI=1S/C15H19N5O3/c1-3-4-19-6-10(9(2)18-19)14(21)20-7-12-11(16-8-17-12)5-13(20)15(22)23/h6,8,13H,3-5,7H2,1-2H3,(H,16,17)(H,22,23)
• InChIKey: YWVDJYNMWFCIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(3-methyl-1-propylpyrazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(3-methyl-1-propyl-1H-pyrazol-4-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: 3.275164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5630054
• LogD (pH = 7.4): -2.785071
• Log P: -1.4878172
• 摩尔折射率: 93.8699 cm^3
• 极化性: 30.845291 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.22
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4