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

• ChemBase编号: 632119
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1(nc(cc1C)C)CC(NCc1c(onc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1c(C)noc1C
• InChI: InChI=1S/C14H22N4O/c1-9-6-11(3)18(16-9)8-10(2)15-7-14-12(4)17-19-13(14)5/h6,10,15H,7-8H2,1-5H3
• InChIKey: VMWKQZORJKCALN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4200966
• LogD (pH = 7.4): 0.30671683
• Log P: 1.204159
• 摩尔折射率: 87.6416 cm^3
• 极化性: 28.574255 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.06
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5