1-(2-ethoxyethyl)-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-3-methyl-1H-pyrazole

• ChemBase编号: 592872
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CC(C1)Oc1ccccc1OC)C
• InChI: InChI=1S/C19H25N3O4/c1-4-25-10-9-22-16(11-14(2)20-22)19(23)21-12-15(13-21)26-18-8-6-5-7-17(18)24-3/h5-8,11,15H,4,9-10,12-13H2,1-3H3
• InChIKey: XCIGOQZUQPCLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-3-methyl-1H-pyrazole
• IUPAC传统名: 1-(2-ethoxyethyl)-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-3-methylpyrazole
• 别名: 1-(2-ethoxyethyl)-5-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-3-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.434817
• LogD (pH = 7.4): 1.4349211
• Log P: 1.4349225
• 摩尔折射率: 108.8109 cm^3
• 极化性: 37.335968 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.38
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8