7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 514192
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(C2CN(Cc3c(=O)[nH]c4c(c3)cc3c(c4)OCO3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H20N4O3/c1-11-3-12(2)23(21-11)15-8-22(9-15)7-14-4-13-5-17-18(26-10-25-17)6-16(13)20-19(14)24/h3-6,15H,7-10H2,1-2H3,(H,20,24)
• InChIKey: GCJBMBPFZGDGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43444172
• LogD (pH = 7.4): 1.4389751
• Log P: 1.4926562
• 摩尔折射率: 109.3395 cm^3
• 极化性: 36.64343 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3