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

• ChemBase编号: 515645
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O2S/c1-13-10-14(2)20(18-13)16-8-9-19(12-16)11-15-4-6-17(7-5-15)23(3,21)22/h4-7,10,16H,8-9,11-12H2,1-3H3
• InChIKey: MPDQRVFGWZUYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 3,5-dimethyl-1-{1-[4-(methylsulfonyl)benzyl]pyrrolidin-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): 0.4055621
• LogD (pH = 7.4): 1.2309728
• Log P: 1.2636654
• 摩尔折射率: 103.9045 cm^3
• 极化性: 36.153427 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: 1.06
• LOG S: -1.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4