5-(2-fluorophenoxymethyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 651246
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCCN1CCOCC1
• InChI: InChI=1S/C17H21FN4O3/c18-14-3-1-2-4-16(14)25-12-13-11-15(21-20-13)17(23)19-5-6-22-7-9-24-10-8-22/h1-4,11H,5-10,12H2,(H,19,23)(H,20,21)
• InChIKey: BDIZURMKOYATEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67335147
• LogD (pH = 7.4): 1.1478802
• Log P: 1.1672455
• 摩尔折射率: 91.6118 cm^3
• 极化性: 34.367832 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.99
• LOG S: -3.19
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7