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

• ChemBase编号: 653204
• 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)COc1c(F)cccc1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-15-7-3-4-8-18(15)27-11-13-10-16(24-23-13)20(26)22-19-14-6-2-1-5-12(14)9-17(19)25/h1-8,10,17,19,25H,9,11H2,(H,22,26)(H,23,24)/t17-,19+/m0/s1
• InChIKey: OLJUQFXEFZIBRK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-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: 9.101986
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.560788
• LogD (pH = 7.4): 2.5525649
• Log P: 2.5608952
• 摩尔折射率: 98.0731 cm^3
• 极化性: 36.79354 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: 1.04
• LOG S: -2.77
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5