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

• ChemBase编号: 617389
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C(c1nocc1)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(c1nocc1)C)C)Cl)C
• InChI: InChI=1S/C13H19ClN4O/c1-5-11-10(13(14)18(4)15-11)8-17(3)9(2)12-6-7-19-16-12/h6-7,9H,5,8H2,1-4H3
• InChIKey: DACJTFVDUWJRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9013289
• LogD (pH = 7.4): 2.2265024
• Log P: 2.2327187
• 摩尔折射率: 87.5547 cm^3
• 极化性: 28.90026 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 1.89
• LOG S: -1.87
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5