1-[(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-pyrazole

• ChemBase编号: 353806
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(CC(Oc2c(F)cccc2)C1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-26-20-8-7-16(11-17(20)13-25-10-4-9-23-25)12-24-14-18(15-24)27-21-6-3-2-5-19(21)22/h2-11,18H,12-15H2,1H3
• InChIKey: NUBFDALLRAONNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]pyrazole
• 别名: 1-(5-{[3-(2-fluorophenoxy)azetidin-1-yl]methyl}-2-methoxybenzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9740524
• LogD (pH = 7.4): 3.567786
• Log P: 3.5842981
• 摩尔折射率: 113.0497 cm^3
• 极化性: 39.094296 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.07
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7