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

• ChemBase编号: 697305
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)CCCn1nccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCCn1cccn1
• InChI: InChI=1S/C13H17N5O/c19-13(3-1-6-18-7-2-5-16-18)17-8-4-11-12(9-17)15-10-14-11/h2,5,7,10H,1,3-4,6,8-9H2,(H,14,15)
• InChIKey: CFMDZJDKFNOZOR-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}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 5-[4-(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: 12.444838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0676081
• LogD (pH = 7.4): -0.55283743
• Log P: -0.5361642
• 摩尔折射率: 82.4587 cm^3
• 极化性: 26.931883 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4