4-[1-(3-phenyl-1H-pyrazole-4-carbonyl)azetidin-3-yl]morpholine

• ChemBase编号: 651040
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H20N4O2/c22-17(21-11-14(12-21)20-6-8-23-9-7-20)15-10-18-19-16(15)13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12H2,(H,18,19)
• InChIKey: ITLSHWBYGBANIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.79553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0104663
• LogD (pH = 7.4): 1.2916337
• Log P: 1.2968841
• 摩尔折射率: 88.1762 cm^3
• 极化性: 34.574654 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3