4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine

• ChemBase编号: 547604
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCOCC1
• InChI: InChI=1S/C15H16FN3O3/c16-12-3-1-2-4-14(12)22-10-11-9-13(18-17-11)15(20)19-5-7-21-8-6-19/h1-4,9H,5-8,10H2,(H,17,18)
• InChIKey: IPBUDGCYBVTTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine
• 别名: 4-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.079223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3722646
• LogD (pH = 7.4): 1.3713912
• Log P: 1.372277
• 摩尔折射率: 78.4894 cm^3
• 极化性: 29.185896 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.96
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4