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

• ChemBase编号: 691279
• 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)COc1cc(F)ccc1)C(=O)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H18FN3O3/c20-14-7-4-8-16(9-14)26-12-15-10-17(23-22-15)19(25)21-18(11-24)13-5-2-1-3-6-13/h1-10,18,24H,11-12H2,(H,21,25)(H,22,23)/t18-/m0/s1
• InChIKey: CIUPNYZLVLMWGY-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1023655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4611325
• LogD (pH = 7.4): 2.4529164
• Log P: 2.4612396
• 摩尔折射率: 95.0933 cm^3
• 极化性: 35.68023 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: 1.67
• LOG S: -3.22
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7