4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 648236
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)N)OCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCOC(C1)C(=O)N
• InChI: InChI=1S/C13H22N4O2/c1-3-4-17-10(2)11(7-15-17)8-16-5-6-19-12(9-16)13(14)18/h7,12H,3-6,8-9H2,1-2H3,(H2,14,18)
• InChIKey: IGNKRIOFEHJEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(5-methyl-1-propylpyrazol-4-yl)methyl]morpholine-2-carboxamide
• 别名: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.427287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8816508
• LogD (pH = 7.4): 0.042725913
• Log P: 0.085890844
• 摩尔折射率: 84.653 cm^3
• 极化性: 28.109093 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -1.99
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5