N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 771233
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C22H22FN3O2/c23-16-10-8-14(9-11-16)12-15-4-3-6-18(15)24-22(28)20-13-19(25-26-20)17-5-1-2-7-21(17)27/h1-2,5,7-11,13,15,18,27H,3-4,6,12H2,(H,24,28)(H,25,26)/t15-,18-/m0/s1
• InChIKey: HABKXCYYUYWKMG-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.83
• LOG S: -3.8
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): 4.4417896
• LogD (pH = 7.4): 4.425774
• Log P: 4.442007
• 摩尔折射率: 106.1403 cm^3
• 极化性: 41.095043 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.814905
• 质子受体: 3