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

• ChemBase编号: 341707
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(sc(cc1)CN1CC(C1)Oc1cc(OC)ccc1)c1n[nH]cc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N3O2S/c1-22-13-3-2-4-14(9-13)23-15-10-21(11-15)12-16-5-6-18(24-16)17-7-8-19-20-17/h2-9,15H,10-12H2,1H3,(H,19,20)
• InChIKey: VUFRNAPTJGLEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3163517
• LogD (pH = 7.4): 3.4579532
• Log P: 3.5361102
• 摩尔折射率: 94.4429 cm^3
• 极化性: 37.704094 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.74
• LOG S: -3.02
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6