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

• ChemBase编号: 738033
• 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)COc1cc(F)ccc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C)O
• InChI: InChI=1S/C15H18FN3O4/c1-19(7-12(21)8-20)15(22)14-6-11(17-18-14)9-23-13-4-2-3-10(16)5-13/h2-6,12,20-21H,7-9H2,1H3,(H,17,18)
• InChIKey: QWDXXJHDAMTPCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.27032828
• LogD (pH = 7.4): 0.26946762
• Log P: 0.2703405
• 摩尔折射率: 81.6697 cm^3
• 极化性: 30.503565 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: -1.24
• LOG S: -1.81
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 7