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

• ChemBase编号: 463421
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c([nH]nc1C)C)CN(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C14H22N4O/c1-9(2)14-6-12(17-19-14)7-18(5)8-13-10(3)15-16-11(13)4/h6,9H,7-8H2,1-5H3,(H,15,16)
• InChIKey: AVSFXIOEZOAHOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92229956
• LogD (pH = 7.4): 1.7722327
• Log P: 1.807305
• 摩尔折射率: 77.707 cm^3
• 极化性: 28.729097 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: 2.07
• LOG S: -1.87
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5