3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 594303
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(C2CN(Cc3c(=O)[nH]c4c(c3)cc(cc4)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22N4O/c1-12-4-5-18-15(6-12)8-16(19(24)20-18)9-22-10-17(11-22)23-14(3)7-13(2)21-23/h4-8,17H,9-11H2,1-3H3,(H,20,24)
• InChIKey: FOMSDVDKJDPYJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.85
• LOG S: -3.98
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 108.6138 cm^3
• 极化性: 35.9243 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
• Acid pKa: 13.870933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1543883
• LogD (pH = 7.4): 2.3032608
• Log P: 2.3828442