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

• ChemBase编号: 583950
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cc(no1)C(C)C)C)C
• Canonical SMILES: CC(c1noc(c1)CN(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C15H24N4O/c1-9(2)14-7-13(20-18-14)8-19(6)12(5)15-10(3)16-17-11(15)4/h7,9,12H,8H2,1-6H3,(H,16,17)
• InChIKey: VTSUKNURCLTLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-isopropylisoxazol-5-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 15.016436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5743842
• LogD (pH = 7.4): 2.1067562
• Log P: 2.350245
• 摩尔折射率: 82.1731 cm^3
• 极化性: 30.5665 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.41
• LOG S: -2.27
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5