5,6-dimethyl-3-[4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 513549
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c1(=O)c(cc(c([nH]1)C)C)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: Cc1cc(c2ccc(cc2)c2ccn[nH]2)c(=O)[nH]c1C
• InChI: InChI=1S/C16H15N3O/c1-10-9-14(16(20)18-11(10)2)12-3-5-13(6-4-12)15-7-8-17-19-15/h3-9H,1-2H3,(H,17,19)(H,18,20)
• InChIKey: IVRIAFHMKBXLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[4-(1H-pyrazol-5-yl)phenyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[4-(2H-pyrazol-3-yl)phenyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-[4-(1H-pyrazol-5-yl)phenyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.480802
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0016353
• LogD (pH = 7.4): 2.001759
• Log P: 2.001794
• 摩尔折射率: 81.2996 cm^3
• 极化性: 31.063675 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.54
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 2