1-(3-fluorophenyl)-4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 422778
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1(ncc(c1)CN1CC(C1)Oc1cc(OC)ccc1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c1-25-18-6-3-7-19(9-18)26-20-13-23(14-20)11-15-10-22-24(12-15)17-5-2-4-16(21)8-17/h2-10,12,20H,11,13-14H2,1H3
• InChIKey: QCJLHOKUNAROML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.877688
• LogD (pH = 7.4): 3.4997404
• Log P: 3.5177834
• 摩尔折射率: 97.8954 cm^3
• 极化性: 38.005276 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.2
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6