5-(4-fluorophenyl)-N-[2-(oxolan-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 320174
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n12c(nc(cc1NCCC1COCC1)c1ccc(cc1)F)ccn2
• Canonical SMILES: Fc1ccc(cc1)c1cc(NCCC2COCC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H19FN4O/c19-15-3-1-14(2-4-15)16-11-18(23-17(22-16)6-9-21-23)20-8-5-13-7-10-24-12-13/h1-4,6,9,11,13,20H,5,7-8,10,12H2
• InChIKey: DSRUJKYQENZMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-[2-(oxolan-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-[2-(oxolan-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-(4-fluorophenyl)-N-[2-(tetrahydro-3-furanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8125663
• LogD (pH = 7.4): 2.8126056
• Log P: 2.8126063
• 摩尔折射率: 101.4948 cm^3
• 极化性: 35.131657 Å^3
• 极化表面积: 51.45 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.79
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 5