2-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 478091
• 分子式: C17H18FN5OS
• 平均质量: 359.4211232
• 单一同位素质量: 359.12160944
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(C(=O)Nc1nccs1)C)C
• Canonical SMILES: CN(C(C(=O)Nc1nccs1)C)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5OS/c1-11(16(24)21-17-19-7-8-25-17)23(2)10-13-9-20-22-15(13)12-3-5-14(18)6-4-12/h3-9,11H,10H2,1-2H3,(H,20,22)(H,19,21,24)
• InChIKey: FXPNUHFRJQMUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.541822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3762598
• LogD (pH = 7.4): 2.6421578
• Log P: 2.7528472
• 摩尔折射率: 97.0557 cm^3
• 极化性: 37.05075 Å^3
• 极化表面积: 73.91 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: 2.66
• LOG S: -4.09
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6