2-(4-fluorophenyl)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine

• ChemBase编号: 379144
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C18H19FN4O2S/c1-26(24,25)17-10-21-23-12-13(9-20-18(17)23)11-22-8-2-3-16(22)14-4-6-15(19)7-5-14/h4-7,9-10,12,16H,2-3,8,11H2,1H3
• InChIKey: YGNIPSFCRSLUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidine
• 别名: 6-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.424456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0620779
• LogD (pH = 7.4): 1.7456694
• Log P: 1.7674176
• 摩尔折射率: 108.3601 cm^3
• 极化性: 37.67646 Å^3
• 极化表面积: 67.57 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: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.05
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4