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

• ChemBase编号: 413979
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c1-24-15-4-2-3-13(9-15)16-10-17(20-19-16)18(23)22-11-14(12-22)21-5-7-25-8-6-21/h2-4,9-10,14H,5-8,11-12H2,1H3,(H,19,20)
• InChIKey: NLTNYOZWEJDALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.329036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85633653
• LogD (pH = 7.4): 1.0510124
• Log P: 1.059214
• 摩尔折射率: 94.5169 cm^3
• 极化性: 37.09495 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.32
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4