[(2S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 668512
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C22H24FN3O/c1-16-4-10-20(11-5-16)26-14-18(13-25-12-2-3-21(25)15-27)22(24-26)17-6-8-19(23)9-7-17/h4-11,14,21,27H,2-3,12-13,15H2,1H3/t21-/m0/s1
• InChIKey: KXXGFUHFDUURBI-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3470347
• LogD (pH = 7.4): 3.0041788
• Log P: 4.4651227
• 摩尔折射率: 106.4877 cm^3
• 极化性: 42.25215 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 4.51
• LOG S: -4.58
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5