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

• ChemBase编号: 592837
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c(c(cn1)C(NCc1nocc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1nocc1
• InChI: InChI=1S/C20H20N4O/c1-14(21-12-17-10-11-25-23-17)19-13-22-24(15(19)2)20-9-5-7-16-6-3-4-8-18(16)20/h3-11,13-14,21H,12H2,1-2H3
• InChIKey: UXEJHAOQFYFXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9182571
• LogD (pH = 7.4): 3.256958
• Log P: 3.3935168
• 摩尔折射率: 99.2188 cm^3
• 极化性: 39.346203 Å^3
• 极化表面积: 55.88 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.29
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5