5-(3-fluorophenoxymethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 780585
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-13-5-3-6-15(9-13)27-11-14-10-17(24-23-14)20(26)22-19-16-7-2-1-4-12(16)8-18(19)25/h1-7,9-10,18-19,25H,8,11H2,(H,22,26)(H,23,24)/t18-,19+/m0/s1
• InChIKey: QXBXLKHNCVYDLJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.102035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.560788
• LogD (pH = 7.4): 2.5525656
• Log P: 2.5608952
• 摩尔折射率: 98.0731 cm^3
• 极化性: 36.793213 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5