5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-3-propyl-1H-pyrazole

• ChemBase编号: 721582
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2CC(C2)OCc2c(C)cccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-3-6-15-9-17(20-19-15)18(22)21-10-16(11-21)23-12-14-8-5-4-7-13(14)2/h4-5,7-9,16H,3,6,10-12H2,1-2H3,(H,19,20)
• InChIKey: JELIIXSQTNLFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-3-propyl-1H-pyrazole
• IUPAC传统名: 3-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-5-propyl-2H-pyrazole
• 别名: 5-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-3-propyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.764266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.850915
• LogD (pH = 7.4): 2.8492303
• Log P: 2.8510592
• 摩尔折射率: 90.7126 cm^3
• 极化性: 34.10601 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.09
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6