5-(dimethylamino)-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 267559
• 分子式: C11H19N3O
• 平均质量: 209.28806
• 单一同位素质量: 209.15281224
• SMILES: n1(c(c(c(n1)C)C=O)N(C)C)CC(C)C
• Canonical SMILES: O=Cc1c(C)nn(c1N(C)C)CC(C)C
• InChI: InChI=1S/C11H19N3O/c1-8(2)6-14-11(13(4)5)10(7-15)9(3)12-14/h7-8H,6H2,1-5H3
• InChIKey: BJBSYMVIKBENOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
• 别名: 5-(dimethylamino)-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD18838653
• PubChem SID: 164323469
• PubChem CID: 54592558

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6818464
• LogD (pH = 7.4): 1.6865561
• Log P: 1.6866164
• 摩尔折射率: 73.563 cm^3
• 极化性: 22.904024 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.024

产品相关信息

• 纯度: 95%