1-ethyl-3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-5-methyl-1H-pyrazole

• ChemBase编号: 674361
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C17H21N3O3/c1-4-20-12(2)8-16(18-20)17(21)19-10-15(11-19)23-14-7-5-6-13(9-14)22-3/h5-9,15H,4,10-11H2,1-3H3
• InChIKey: SBSYRNWAPVDFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-5-methyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-5-methylpyrazole
• 别名: 1-ethyl-3-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0159347
• LogD (pH = 7.4): 2.0159383
• Log P: 2.0159383
• 摩尔折射率: 98.0761 cm^3
• 极化性: 32.950115 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 0.26
• LOG S: -3.03
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5