4-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 583125
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1(ncc(c1)CN1CC(N2CCOCC2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H21FN4O/c18-15-2-1-3-16(8-15)22-11-14(9-19-22)10-20-12-17(13-20)21-4-6-23-7-5-21/h1-3,8-9,11,17H,4-7,10,12-13H2
• InChIKey: XABSUBREPUIANX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3611349
• LogD (pH = 7.4): 1.6972152
• Log P: 1.8315492
• 摩尔折射率: 87.9736 cm^3
• 极化性: 34.074715 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -0.63
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4