[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 841313
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1([nH]nc(c1)CN(Cc1onc(c1)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C14H22N4O/c1-10-6-12(19-17-10)9-18(5)8-11-7-13(16-15-11)14(2,3)4/h6-7H,8-9H2,1-5H3,(H,15,16)
• InChIKey: CYAQSCHFTOGXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.915041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2701652
• LogD (pH = 7.4): 1.8879397
• Log P: 1.9057456
• 摩尔折射率: 76.8329 cm^3
• 极化性: 28.80646 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: 1.96
• LOG S: -1.77
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5