1,3,5-trimethyl-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 693420
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(n(nc1C)C)C)CN1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H23N3O/c1-12-6-5-7-15(8-12)21-16-9-20(10-16)11-17-13(2)18-19(4)14(17)3/h5-8,16H,9-11H2,1-4H3
• InChIKey: ZWDLMPPAOPGUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1,3,5-trimethyl-4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyrazole
• 别名: 1,3,5-trimethyl-4-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5772017
• LogD (pH = 7.4): 2.6537628
• Log P: 2.7191472
• 摩尔折射率: 96.5399 cm^3
• 极化性: 32.62072 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4