(1S,4S)-2-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 633042
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5/c1-22-10-15-8-14(22)11-23(15)18-9-16(12-2-4-13(19)5-3-12)21-17-6-7-20-24(17)18/h2-7,9,14-15H,8,10-11H2,1H3/t14-,15-/m0/s1
• InChIKey: NXVPFZDPDHAJDT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
• 别名: 5-(4-fluorophenyl)-7-[(1S*,4S*)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4200423
• LogD (pH = 7.4): 2.1835165
• Log P: 2.8811736
• 摩尔折射率: 100.723 cm^3
• 极化性: 35.235977 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.26
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2