5-(3-fluorophenoxymethyl)-N-(2-hydroxyethyl)-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 674995
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(C(=O)N(C(C)C)CCO)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C16H20FN3O3/c1-11(2)20(6-7-21)16(22)15-9-13(18-19-15)10-23-14-5-3-4-12(17)8-14/h3-5,8-9,11,21H,6-7,10H2,1-2H3,(H,18,19)
• InChIKey: VHKXLEXLQAQOBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.674046
• LogD (pH = 7.4): 1.67317
• Log P: 1.6740584
• 摩尔折射率: 84.8746 cm^3
• 极化性: 31.652805 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.26
• LOG S: -3.08
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7