(3R)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 821508
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C[C@@H](CC1)O
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CC[C@H](C1)O)c1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c1-27-18-7-8-19(20(22)11-18)21-15(12-24-10-9-17(26)14-24)13-25(23-21)16-5-3-2-4-6-16/h2-8,11,13,17,26H,9-10,12,14H2,1H3/t17-/m1/s1
• InChIKey: VTICWFGYWQNUKJ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75935316
• LogD (pH = 7.4): 2.5284576
• Log P: 3.2766674
• 摩尔折射率: 103.2651 cm^3
• 极化性: 41.150883 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.98
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4