1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 353224
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)Cn1c(C)cc(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H17N3O/c1-11-8-16(20)14-6-4-5-7-15(14)19(11)10-13-9-18(3)17-12(13)2/h4-9H,10H2,1-3H3
• InChIKey: JCNLMWDHPVRWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylquinolin-4-one
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.056458
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.270729
• LogD (pH = 7.4): 2.271627
• Log P: 2.2716384
• 摩尔折射率: 93.1801 cm^3
• 极化性: 29.673883 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.89
• LOG S: -2.76
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 2