(3R)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 693977
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: n1(nc(c(c1)CN1C[C@@H](CC1)O)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C20H22FN3OS/c1-13-9-17(14(2)26-13)20-15(10-23-8-7-16(25)12-23)11-24(22-20)19-6-4-3-5-18(19)21/h3-6,9,11,16,25H,7-8,10,12H2,1-2H3/t16-/m1/s1
• InChIKey: BGPKSDBHNGKYRX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8905745
• LogD (pH = 7.4): 3.6645446
• Log P: 4.506502
• 摩尔折射率: 104.0203 cm^3
• 极化性: 40.811478 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.89
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4