4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxamide

• ChemBase编号: 681069
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C(=O)N)OCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOC(C1)C(=O)N)C(C)C
• InChI: InChI=1S/C14H22N4O3/c1-4-18-11(7-10(16-18)9(2)3)14(20)17-5-6-21-12(8-17)13(15)19/h7,9,12H,4-6,8H2,1-3H3,(H2,15,19)
• InChIKey: TUPJPRMPJUJYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxamide
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)morpholine-2-carboxamide
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.105343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.015227552
• LogD (pH = 7.4): 0.015295346
• Log P: 0.015296203
• 摩尔折射率: 88.9788 cm^3
• 极化性: 29.481628 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.18
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4