2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 717687
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(CC(=O)NCC(C)C)COCC1
• Canonical SMILES: CC(CNC(=O)CC1COCCN1Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)10-22-19(26)9-18-13-27-8-7-25(18)12-16-11-23-24-20(16)15-3-5-17(21)6-4-15/h3-6,11,14,18H,7-10,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BQZWHXXRNVATSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide
• 别名: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 14.472038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.118848
• LogD (pH = 7.4): 2.4711573
• Log P: 2.6119034
• 摩尔折射率: 103.2605 cm^3
• 极化性: 40.684563 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.22
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7