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

• ChemBase编号: 668907
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C18H23FN4O3/c1-22(5-6-23-7-9-25-10-8-23)18(24)17-12-15(20-21-17)13-26-16-4-2-3-14(19)11-16/h2-4,11-12H,5-10,13H2,1H3,(H,20,21)
• InChIKey: JPQJVSUVQAWFHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.087157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7663182
• LogD (pH = 7.4): 1.3728142
• Log P: 1.3909216
• 摩尔折射率: 96.5085 cm^3
• 极化性: 36.19661 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 1.94
• LOG S: -1.83
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7