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

• ChemBase编号: 821742
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1(CCCCC1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-24-18(14-17(22-24)16(2)3)19(25)21-15-20(8-6-5-7-9-20)23-10-12-26-13-11-23/h14,16H,4-13,15H2,1-3H3,(H,21,25)
• InChIKey: IHFFHCHHTJMBIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3908615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9888867
• LogD (pH = 7.4): 2.453671
• Log P: 2.650307
• 摩尔折射率: 115.3529 cm^3
• 极化性: 40.044952 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6