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

• ChemBase编号: 477680
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H21N5O/c25-18(8-4-5-14-11-20-21-12-14)24-10-9-16-17(13-24)23-19(22-16)15-6-2-1-3-7-15/h1-3,6-7,11-12H,4-5,8-10,13H2,(H,20,21)(H,22,23)
• InChIKey: VCSNDZJWMJXHKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.738915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.652296
• LogD (pH = 7.4): 1.8841319
• Log P: 1.8881583
• 摩尔折射率: 107.3149 cm^3
• 极化性: 37.173313 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.35
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5