N-[2-(1-methylpiperidin-3-yl)ethyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 635219
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(ncc1)CCC)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CCCn1nccc1C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C15H26N4O/c1-3-10-19-14(7-9-17-19)15(20)16-8-6-13-5-4-11-18(2)12-13/h7,9,13H,3-6,8,10-12H2,1-2H3,(H,16,20)
• InChIKey: HYKWLDBNVLZXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-propylpyrazole-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4282675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.151867
• LogD (pH = 7.4): -0.7945351
• Log P: 1.2067293
• 摩尔折射率: 92.9567 cm^3
• 极化性: 30.950739 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6