4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 628479
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(C2CN(C(=O)c3c4c(nc(c3)C)ccc(c4)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O/c1-12-5-6-19-17(7-12)18(9-13(2)21-19)20(25)23-10-16(11-23)24-15(4)8-14(3)22-24/h5-9,16H,10-11H2,1-4H3
• InChIKey: QWXMSUWYXDWYID-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]-2,6-dimethylquinoline
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2,6-dimethylquinoline
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5146816
• LogD (pH = 7.4): 2.5223408
• Log P: 2.522439
• 摩尔折射率: 108.9186 cm^3
• 极化性: 38.03477 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: 2.79
• LOG S: -4.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2