5-(2-fluorophenoxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 515309
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H18FN3O3/c20-15-8-4-5-9-18(15)26-12-14-10-16(23-22-14)19(25)21-17(11-24)13-6-2-1-3-7-13/h1-10,17,24H,11-12H2,(H,21,25)(H,22,23)/t17-/m1/s1
• InChIKey: QRAATLCTDMDNGH-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4611325
• LogD (pH = 7.4): 2.4529154
• Log P: 2.4612396
• 摩尔折射率: 95.0933 cm^3
• 极化性: 35.680557 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7