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

• ChemBase编号: 322690
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: n1(ncc(c1)CN(C(=O)[C@H](Cc1nc[nH]c1)N)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)[C@H](Cc1c[nH]cn1)N)C
• InChI: InChI=1S/C17H19FN6O/c1-23(17(25)16(19)6-14-8-20-11-21-14)9-12-7-22-24(10-12)15-4-2-13(18)3-5-15/h2-5,7-8,10-11,16H,6,9,19H2,1H3,(H,20,21)/t16-/m0/s1
• InChIKey: UYFCQKWKMPXYKV-INIZCTEOSA-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}-3-(1H-imidazol-4-yl)-N-methylpropanamide
• IUPAC传统名: (2S)-2-amino-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-3-(1H-imidazol-4-yl)-N-methylpropanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1030042
• LogD (pH = 7.4): 0.004649107
• Log P: 0.58237153
• 摩尔折射率: 92.2996 cm^3
• 极化性: 35.42117 Å^3
• 极化表面积: 92.83 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6