4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(4-hydroxybutyl)morpholine-2-carboxamide

• ChemBase编号: 531317
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)NCCCCO)OCC1
• Canonical SMILES: OCCCCNC(=O)C1OCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O3/c20-16-5-3-14(4-6-16)18-15(11-22-23-18)12-24-8-10-27-17(13-24)19(26)21-7-1-2-9-25/h3-6,11,17,25H,1-2,7-10,12-13H2,(H,21,26)(H,22,23)
• InChIKey: PYFJGUMVESWQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(4-hydroxybutyl)morpholine-2-carboxamide
• IUPAC传统名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(4-hydroxybutyl)morpholine-2-carboxamide
• 别名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(4-hydroxybutyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.373051
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07424938
• LogD (pH = 7.4): 1.0874285
• Log P: 1.1699972
• 摩尔折射率: 100.6943 cm^3
• 极化性: 39.481243 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.11
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8