2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 690451
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(c(c1C)CC(=O)N1Cc2c([nH]cn2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-16(14(2)24(22-13)15-6-4-3-5-7-15)10-19(25)23-9-8-17-18(11-23)21-12-20-17/h3-7,12H,8-11H2,1-2H3,(H,20,21)
• InChIKey: LPTLAXDXCOKAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55460936
• LogD (pH = 7.4): 1.070134
• Log P: 1.0868168
• 摩尔折射率: 97.4268 cm^3
• 极化性: 37.017204 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: 1.78
• LOG S: -3.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3