N-(1,3-dihydroxypropan-2-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 596149
• 分子式: C14H16FN3O4
• 平均质量: 309.2929432
• 单一同位素质量: 309.11248423
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)CO
• InChI: InChI=1S/C14H16FN3O4/c15-9-2-1-3-12(4-9)22-8-10-5-13(18-17-10)14(21)16-11(6-19)7-20/h1-5,11,19-20H,6-8H2,(H,16,21)(H,17,18)
• InChIKey: BMSWPMYXCCHWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105282
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.04655804
• LogD (pH = 7.4): 0.038396403
• Log P: 0.04666445
• 摩尔折射率: 76.773 cm^3
• 极化性: 28.683744 Å^3
• 极化表面积: 107.47 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: 5
• 质子供体: 4
• Log P: -0.44
• LOG S: -2.39
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 7