1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 427672
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: N1(C(=O)C(n2nccc2)CC)Cc2c([nH]cn2)CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C13H17N5O/c1-2-12(18-6-3-5-16-18)13(19)17-7-4-10-11(8-17)15-9-14-10/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,14,15)
• InChIKey: OLDUTZPQVSXKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5019509
• LogD (pH = 7.4): 0.012776553
• Log P: 0.029448485
• 摩尔折射率: 82.0222 cm^3
• 极化性: 26.931284 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3