(3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 748852
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]([C@H](C1)O)OC(C)C)c1ccccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)26-19-13-23(12-18(19)25)10-15-8-21-20-17(9-22-24(20)11-15)16-6-4-3-5-7-16/h3-9,11,14,18-19,25H,10,12-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: DZWJTWDHHSTXAC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.790133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16810472
• LogD (pH = 7.4): 1.8318679
• Log P: 2.2259095
• 摩尔折射率: 111.3271 cm^3
• 极化性: 40.184498 Å^3
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.16
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 5