2-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-pentylacetamide

• ChemBase编号: 485896
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(C(=O)N2C(CC(=O)NCCCCC)COCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCCCCNC(=O)CC1COCCN1C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H34N4O3/c1-2-3-7-10-22-19(26)13-17-15-28-12-11-25(17)21(27)18-14-23-24-20(18)16-8-5-4-6-9-16/h14,16-17H,2-13,15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: IKYOIQUOGGHWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-pentylacetamide
• IUPAC传统名: 2-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-pentylacetamide
• 别名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-morpholinyl}-N-pentylacetamide

理论计算性质

JChem

• Acid pKa: 11.153968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.561648
• LogD (pH = 7.4): 2.561681
• Log P: 2.5617585
• 摩尔折射率: 109.1331 cm^3
• 极化性: 41.670063 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.74
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8