N-(2,3-dihydroxypropyl)-5-(2-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 412581
• 分子式: C15H18FN3O4
• 平均质量: 323.3195232
• 单一同位素质量: 323.12813429
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C)O
• InChI: InChI=1S/C15H18FN3O4/c1-19(7-11(21)8-20)15(22)13-6-10(17-18-13)9-23-14-5-3-2-4-12(14)16/h2-6,11,20-21H,7-9H2,1H3,(H,17,18)
• InChIKey: NWPGQGGOFYRDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085567
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.27032828
• LogD (pH = 7.4): 0.2694675
• Log P: 0.2703405
• 摩尔折射率: 81.6697 cm^3
• 极化性: 30.503883 Å^3
• 极化表面积: 98.68 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: 3
• Log P: -1.34
• LOG S: -1.72
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 7