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

• ChemBase编号: 732098
• 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)Cc1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N3O/c1-3-18-9-8-13(17-18)11-19-12(2)10-16(20)14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3
• InChIKey: SEHULOHFQLDART-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.047989
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5784771
• LogD (pH = 7.4): 2.5785472
• Log P: 2.5785482
• 摩尔折射率: 92.815 cm^3
• 极化性: 29.755127 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.82
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 3