methyl 4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 784525
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(Oc2c(Cl)cccc2)C1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-21-15(20)14-10(6-17-18-14)7-19-8-11(9-19)22-13-5-3-2-4-12(13)16/h2-6,11H,7-9H2,1H3,(H,17,18)
• InChIKey: DKDTYWBDSKUIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[3-(2-chlorophenoxy)-1-azetidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4967165
• LogD (pH = 7.4): 2.542698
• Log P: 2.5444903
• 摩尔折射率: 82.9996 cm^3
• 极化性: 31.94181 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.84
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6