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

• ChemBase编号: 606508
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H19N3O2/c1-13-4-2-3-5-17(13)23-15-11-21(12-15)10-14-6-7-18(22-14)16-8-9-19-20-16/h2-9,15H,10-12H2,1H3,(H,19,20)
• InChIKey: ONLCLGRANIYBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}furan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-(5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}furan-2-yl)-1H-pyrazole
• 别名: 3-(5-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.207278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.199175
• LogD (pH = 7.4): 3.2214217
• Log P: 3.2778633
• 摩尔折射率: 88.6153 cm^3
• 极化性: 35.171314 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.91
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5