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

• ChemBase编号: 617052
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N3O2/c1-22-14-4-2-3-13(11-14)17-8-10-21(17)12-15-5-6-18(23-15)16-7-9-19-20-16/h2-7,9,11,17H,8,10,12H2,1H3,(H,19,20)
• InChIKey: JDWMOOFUSUJPKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59027666
• LogD (pH = 7.4): 2.2881622
• Log P: 2.7471538
• 摩尔折射率: 88.9631 cm^3
• 极化性: 35.24412 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: 2.16
• LOG S: -2.29
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5