3-methyl-1-phenyl-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 228943
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: n1(c(c(c(n1)C)C=O)N1CCCC1)c1ccccc1
• Canonical SMILES: O=Cc1c(C)nn(c1N1CCCC1)c1ccccc1
• InChI: InChI=1S/C15H17N3O/c1-12-14(11-19)15(17-9-5-6-10-17)18(16-12)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3
• InChIKey: MXZAONCKLBCRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3-methyl-1-phenyl-5-(pyrrolidin-1-yl)pyrazole-4-carbaldehyde
• 别名: 3-Methyl-1-phenyl-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD03948118
• PubChem SID: 164284853
• PubChem CID: 2387934

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5041652
• LogD (pH = 7.4): 2.506045
• Log P: 2.5060692
• 摩尔折射率: 76.8181 cm^3
• 极化性: 28.841 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 71 - 73°C
• 疏水性(logP): 3.21

产品相关信息

• 纯度: 95%