3-[(4-fluorophenyl)formamido]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 517499
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c1-15(17-13-24-26(14-17)19-5-3-2-4-6-19)25-20(27)11-12-23-21(28)16-7-9-18(22)10-8-16/h2-10,13-15H,11-12H2,1H3,(H,23,28)(H,25,27)
• InChIKey: FKTGDTUHAWCSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[1-(1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: 4-fluoro-N-(3-oxo-3-{[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.352656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.54883
• LogD (pH = 7.4): 2.5488598
• Log P: 2.5488603
• 摩尔折射率: 105.1455 cm^3
• 极化性: 39.903454 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7