[(3S,4S)-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 468884
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O2/c19-15-4-2-1-3-14(15)16-7-18(23-17(21-16)5-6-20-23)22-8-12(10-24)13(9-22)11-25/h1-7,12-13,24-25H,8-11H2/t12-,13-/m0/s1
• InChIKey: IFWVPNVMSLCESM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,4-pyrrolidinediyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.114593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3715488
• LogD (pH = 7.4): 1.3715839
• Log P: 1.3715844
• 摩尔折射率: 102.5801 cm^3
• 极化性: 35.700554 Å^3
• 极化表面积: 73.89 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: 2
• Log P: 0.86
• LOG S: -2.43
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 4