4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2,5,7-trimethylquinoline

• ChemBase编号: 348703
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(C2CN(C(=O)c3c4c(nc(c3)C)cc(cc4C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H24N4O/c1-12-6-13(2)20-18(9-14(3)22-19(20)7-12)21(26)24-10-17(11-24)25-16(5)8-15(4)23-25/h6-9,17H,10-11H2,1-5H3
• InChIKey: QMCJUOJZGSBXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2,5,7-trimethylquinoline
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2,5,7-trimethylquinoline
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2,5,7-trimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0062985
• LogD (pH = 7.4): 3.0354772
• Log P: 3.0358603
• 摩尔折射率: 113.9598 cm^3
• 极化性: 39.799427 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: 3.29
• LOG S: -4.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2