(2S)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-phenylpropanamide

• ChemBase编号: 328407
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(ncc(c1)CN(C(=O)[C@H](Cc1ccccc1)N)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)[C@H](Cc1ccccc1)N)C
• InChI: InChI=1S/C20H21FN4O/c1-24(20(26)19(22)11-15-5-3-2-4-6-15)13-16-12-23-25(14-16)18-9-7-17(21)8-10-18/h2-10,12,14,19H,11,13,22H2,1H3/t19-/m0/s1
• InChIKey: UXAIJCKAHUPITP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-phenylpropanamide
• IUPAC传统名: (2S)-2-amino-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-phenylpropanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-L-phenylalaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27947402
• LogD (pH = 7.4): 1.9734912
• Log P: 2.6710181
• 摩尔折射率: 99.9226 cm^3
• 极化性: 38.58553 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.91
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6