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

• ChemBase编号: 638210
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C14H24N4O2/c1-11(2)12-10-13(17(3)16-12)14(19)15-4-5-18-6-8-20-9-7-18/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: LKJRRCLXEXQYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(morpholin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0062759267
• LogD (pH = 7.4): 0.55611324
• Log P: 0.5704597
• 摩尔折射率: 89.7005 cm^3
• 极化性: 29.741796 Å^3
• 极化表面积: 59.39 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: -0.83
• LOG S: -1.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5