5-methyl-N-[2-(oxan-3-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 552152
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCC1COCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCC1CCCOC1
• InChI: InChI=1S/C15H25N3O2/c1-3-8-18-12(2)14(10-17-18)15(19)16-7-6-13-5-4-9-20-11-13/h10,13H,3-9,11H2,1-2H3,(H,16,19)
• InChIKey: IGOIJMAWTUNATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(oxan-3-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(oxan-3-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.770971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4206249
• LogD (pH = 7.4): 1.4206687
• Log P: 1.4206694
• 摩尔折射率: 91.2533 cm^3
• 极化性: 30.049385 Å^3
• 极化表面积: 56.15 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: 1.55
• LOG S: -2.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6