7-methyl-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 781467
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(n2nccc2)C1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C17H18N4O/c1-12-3-4-13-8-14(17(22)19-16(13)7-12)9-20-10-15(11-20)21-6-2-5-18-21/h2-8,15H,9-11H2,1H3,(H,19,22)
• InChIKey: CCTMWQASQBPQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5594635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8415101
• LogD (pH = 7.4): 1.9753904
• Log P: 2.0519125
• 摩尔折射率: 98.8726 cm^3
• 极化性: 32.399593 Å^3
• 极化表面积: 50.16 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: 1.93
• LOG S: -3.0
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3