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

• ChemBase编号: 604353
• 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)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H21FN4O3/c19-13-2-1-3-16(8-13)26-12-14-9-17(21-20-14)18(24)23-10-15(11-23)22-4-6-25-7-5-22/h1-3,8-9,15H,4-7,10-12H2,(H,20,21)
• InChIKey: XXKCOWXIDACIJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1083757
• LogD (pH = 7.4): 1.2756546
• Log P: 1.2791637
• 摩尔折射率: 94.2097 cm^3
• 极化性: 35.483746 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: -0.8
• LOG S: -2.45
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5