(1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 322803
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H17F2N3O2/c18-11-2-4-16(14(19)6-11)24-9-12-7-15(21-20-12)17(23)22-8-10-1-3-13(22)5-10/h2,4,6-7,10,13H,1,3,5,8-9H2,(H,20,21)/t10-,13-/m0/s1
• InChIKey: SPMYKGLWGBJIRN-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(2,4-difluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 10.079419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5350401
• LogD (pH = 7.4): 2.534167
• Log P: 2.5350525
• 摩尔折射率: 84.1835 cm^3
• 极化性: 31.14849 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4