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

• ChemBase编号: 376861
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H25N3O/c1-25-15-19(16-26-14-17-7-10-20(26)13-17)23(24-25)18-8-11-22(12-9-18)27-21-5-3-2-4-6-21/h2-6,8-9,11-12,15,17,20H,7,10,13-14,16H2,1H3/t17-,20-/m0/s1
• InChIKey: WBMHKCXTBYOUTQ-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3542688
• LogD (pH = 7.4): 2.7868197
• Log P: 4.6774387
• 摩尔折射率: 119.0613 cm^3
• 极化性: 43.198406 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: 4.94
• LOG S: -5.03
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5