2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 637968
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12nc(c3cn(nc3)CCC(C)C)[nH]c2CCNC1C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)c1nc2c([nH]1)CCNC2C(=O)O)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)4-6-20-8-10(7-17-20)14-18-11-3-5-16-13(15(21)22)12(11)19-14/h7-9,13,16H,3-6H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: NKOAFTCTWLRMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[1-(3-methylbutyl)pyrazol-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.54034096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2080977
• LogD (pH = 7.4): -1.2361919
• Log P: -1.1920593
• 摩尔折射率: 103.4434 cm^3
• 极化性: 31.957731 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.51
• LOG S: -3.92
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5