3-[(2-fluorophenyl)formamido]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 824938
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCNC(=O)c1c(F)cccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CCNC(=O)c1ccccc1F)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H27FN4O2/c1-13(2)25(12-17-14(3)23-24(5)15(17)4)19(26)10-11-22-20(27)16-8-6-7-9-18(16)21/h6-9,13H,10-12H2,1-5H3,(H,22,27)
• InChIKey: WJYJDUMVIYPGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8002459
• LogD (pH = 7.4): 1.8022907
• Log P: 1.8023173
• 摩尔折射率: 115.0737 cm^3
• 极化性: 38.63841 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7