{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 456320
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(c(c(cn1)C(NCc1nocc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1nocc1)C
• InChI: InChI=1S/C17H20N4O2/c1-12(18-10-14-8-9-23-20-14)17-11-19-21(13(17)2)15-4-6-16(22-3)7-5-15/h4-9,11-12,18H,10H2,1-3H3
• InChIKey: MGLHQCQHSDQZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine
• 别名: (3-isoxazolylmethyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7707785
• LogD (pH = 7.4): 2.1097162
• Log P: 2.2463686
• 摩尔折射率: 89.2318 cm^3
• 极化性: 34.301533 Å^3
• 极化表面积: 65.11 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.22
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 5