1-{1-[(4-methanesulfonylphenyl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 597185
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1(C2CN(C2)Cc2ccc(S(=O)(=O)C)cc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-12-8-13(2)19(17-12)15-10-18(11-15)9-14-4-6-16(7-5-14)22(3,20)21/h4-8,15H,9-11H2,1-3H3
• InChIKey: UXAZDSTXYQMKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methanesulfonylphenyl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(4-methanesulfonylphenyl)methyl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 3,5-dimethyl-1-{1-[4-(methylsulfonyl)benzyl]azetidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1497288
• LogD (pH = 7.4): 1.2029839
• Log P: 1.2037057
• 摩尔折射率: 99.0391 cm^3
• 极化性: 34.313778 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 0.73
• LOG S: -1.15
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4