4-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}morpholine

• ChemBase编号: 613891
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H21FN4O3/c19-15-3-1-2-4-17(15)26-12-13-9-16(21-20-13)18(24)23-10-14(11-23)22-5-7-25-8-6-22/h1-4,9,14H,5-8,10-12H2,(H,20,21)
• InChIKey: BFILHUWVJKQEMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.108376
• LogD (pH = 7.4): 1.2756544
• Log P: 1.2791637
• 摩尔折射率: 94.2097 cm^3
• 极化性: 35.48407 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.37
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5