[(2S)-1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 685479
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(nc(c(c1)CN1[C@H](CO)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C23H27N3O/c1-17-10-11-18(2)22(13-17)26-15-20(14-25-12-6-9-21(25)16-27)23(24-26)19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,21,27H,6,9,12,14,16H2,1-2H3/t21-/m0/s1
• InChIKey: CQYFWXHCKLYLHR-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.11202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6322744
• LogD (pH = 7.4): 3.2232254
• Log P: 4.835842
• 摩尔折射率: 111.3125 cm^3
• 极化性: 44.453156 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: 4.83
• LOG S: -4.5
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5