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

• ChemBase编号: 731503
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-25-17-4-2-3-5-18(17)27-13-14-10-16(21-20-14)19(24)23-11-15(12-23)22-6-8-26-9-7-22/h2-5,10,15H,6-9,11-13H2,1H3,(H,20,21)
• InChIKey: GMDZJOSYMPWKNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80800277
• LogD (pH = 7.4): 0.97528124
• Log P: 0.97879046
• 摩尔折射率: 100.4565 cm^3
• 极化性: 38.301113 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 6