[(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase编号: 729284
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(c(onc1C)C)CNC(CCn1nccc1)C
• Canonical SMILES: CC(NCc1c(C)noc1C)CCn1cccn1
• InChI: InChI=1S/C13H20N4O/c1-10(5-8-17-7-4-6-15-17)14-9-13-11(2)16-18-12(13)3/h4,6-7,10,14H,5,8-9H2,1-3H3
• InChIKey: PYONZFXRTWYCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(pyrazol-1-yl)butan-2-yl]amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(1H-pyrazol-1-yl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0925572
• LogD (pH = 7.4): -0.60243195
• Log P: 0.93318725
• 摩尔折射率: 82.7658 cm^3
• 极化性: 26.89275 Å^3
• 极化表面积: 55.88 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.72
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6