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

• ChemBase编号: 607669
• 分子式: C17H18FN5OS
• 平均质量: 359.4211232
• 单一同位素质量: 359.12160944
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1nc(cs1)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C17H18FN5OS/c1-9-15(10(2)23-22-9)16(19)17(24)20-7-14-21-13(8-25-14)11-3-5-12(18)6-4-11/h3-6,8,16H,7,19H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: MGLGPIMQECEXKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.205347
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3874985
• LogD (pH = 7.4): 1.1802123
• Log P: 1.4730128
• 摩尔折射率: 94.6374 cm^3
• 极化性: 36.901882 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5