2,6-dimethyl-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]quinoline

• ChemBase编号: 660145
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: N1(C(=O)c2c(nc3c(c2)cc(cc3)C)C)CC(n2nccc2)C1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C18H18N4O/c1-12-4-5-17-14(8-12)9-16(13(2)20-17)18(23)21-10-15(11-21)22-7-3-6-19-22/h3-9,15H,10-11H2,1-2H3
• InChIKey: ATSSEAYDNFQEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-3-[3-(pyrazol-1-yl)azetidine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.176042
• LogD (pH = 7.4): 2.1913092
• Log P: 2.1915076
• 摩尔折射率: 99.1774 cm^3
• 极化性: 34.506477 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2