(1S,4S)-2-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 442074
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)12-2-1-3-15(7-12)26-10-13-8-16(23-22-13)17(25)24-9-11-4-5-14(24)6-11/h1-3,7-8,11,14H,4-6,9-10H2,(H,22,23)/t11-,14-/m0/s1
• InChIKey: LLHREFTVXDTRDV-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1274848
• LogD (pH = 7.4): 3.1266117
• Log P: 3.1274972
• 摩尔折射率: 89.7244 cm^3
• 极化性: 32.845707 Å^3
• 极化表面积: 58.22 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: 3.11
• LOG S: -4.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4