(2R)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-phenylacetamide

• ChemBase编号: 458958
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1(ncc(c1)CN(C(=O)[C@@H](c1ccccc1)N)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)[C@@H](c1ccccc1)N)C
• InChI: InChI=1S/C19H19FN4O/c1-23(19(25)18(21)15-5-3-2-4-6-15)12-14-11-22-24(13-14)17-9-7-16(20)8-10-17/h2-11,13,18H,12,21H2,1H3/t18-/m1/s1
• InChIKey: PPBQKGOTCZOROY-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-phenylacetamide
• 别名: (2R)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21162891
• LogD (pH = 7.4): 1.8852897
• Log P: 2.382357
• 摩尔折射率: 95.1676 cm^3
• 极化性: 36.74013 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5