N-{4-[({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 405499
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: n1(ncc(c1)CNC(=O)COc1ccc(NC(=O)CC)cc1)c1cc(F)ccc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O3/c1-2-20(27)25-17-6-8-19(9-7-17)29-14-21(28)23-11-15-12-24-26(13-15)18-5-3-4-16(22)10-18/h3-10,12-13H,2,11,14H2,1H3,(H,23,28)(H,25,27)
• InChIKey: PRTZUGPIMLGWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{4-[({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}carbamoyl)methoxy]phenyl}propanamide
• 别名: N-{4-[2-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.052685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6014996
• LogD (pH = 7.4): 2.6015298
• Log P: 2.601531
• 摩尔折射率: 108.0053 cm^3
• 极化性: 40.8037 Å^3
• 极化表面积: 85.25 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: 2.81
• LOG S: -4.49
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8