1-methyl-N-(piperidin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 267286
• 分子式: C11H18N4O
• 平均质量: 222.28682
• 单一同位素质量: 222.14806122
• SMILES: c1(cn(nc1)C)C(=O)NCC1CCNCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C11H18N4O/c1-15-8-10(7-14-15)11(16)13-6-9-2-4-12-5-3-9/h7-9,12H,2-6H2,1H3,(H,13,16)
• InChIKey: DDYKDAWXYOWGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(piperidin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-methyl-N-(piperidin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-methyl-N-(piperidin-4-ylmethyl)-1H-pyrazole-4-carboxamide

登记号

• MDL号: MFCD11168090
• PubChem SID: 164323196
• PubChem CID: 28742812

理论计算性质

• Acid pKa: 13.429579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.641498
• LogD (pH = 7.4): -2.9738228
• Log P: -0.42021883
• 摩尔折射率: 73.9109 cm^3
• 极化性: 23.595875 Å^3
• 极化表面积: 58.95 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: 175 - 177°C
• 疏水性(logP): -0.369

产品相关信息

• 纯度: 95%