(1S,4S)-2-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 743828
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: n1(nc(c(c1)CN1[C@@H]2C[C@@H](C1)CC2)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN1C[C@@H]2C[C@@H]1CC2)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O/c1-28-20-10-7-17(8-11-20)23-18(14-26-13-16-6-9-19(26)12-16)15-27(25-23)22-5-3-2-4-21(22)24/h2-5,7-8,10-11,15-16,19H,6,9,12-14H2,1H3/t16-,19-/m0/s1
• InChIKey: HMJFQPBNYBYNBM-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5320406
• LogD (pH = 7.4): 3.022879
• Log P: 4.8201404
• 摩尔折射率: 108.9584 cm^3
• 极化性: 43.506115 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 5.08
• LOG S: -5.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4