ethyl 1-(2-fluorophenyl)-5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 859384
• 分子式: C25H25F4N3O3
• 平均质量: 491.4779128
• 单一同位素质量: 491.18320456
• SMILES: c1(n(ncc1C(=O)OCC)c1c(F)cccc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)c1ccccc1F
• InChI: InChI=1S/C25H25F4N3O3/c1-2-35-23(33)19-15-30-32(21-9-4-3-8-20(21)26)22(19)16-31-12-10-24(34,11-13-31)17-6-5-7-18(14-17)25(27,28)29/h3-9,14-15,34H,2,10-13,16H2,1H3
• InChIKey: XHCNNQZCJIRLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-fluorophenyl)-5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2-fluorophenyl)-5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2-fluorophenyl)-5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.931652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2978005
• LogD (pH = 7.4): 4.22419
• Log P: 4.267599
• 摩尔折射率: 124.0304 cm^3
• 极化性: 46.472343 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.97
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5