4-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 454011
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(C2CN(C(=O)c3oc(C#CC(O)(C)C)cc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12-9-13(2)21(19-12)14-10-20(11-14)17(22)16-6-5-15(24-16)7-8-18(3,4)23/h5-6,9,14,23H,10-11H2,1-4H3
• InChIKey: RXCWZGYIMKOUFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.101191
• LogD (pH = 7.4): 1.1038522
• Log P: 1.1038865
• 摩尔折射率: 99.1378 cm^3
• 极化性: 33.518982 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.07
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4