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

• ChemBase编号: 569185
• 分子式: C17H18FN5OS
• 平均质量: 359.4211232
• 单一同位素质量: 359.12160944
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)N
• InChI: InChI=1S/C17H18FN5OS/c1-3-14-15(25-17(19)21-14)16(24)22(2)9-11-8-20-23(10-11)13-6-4-12(18)5-7-13/h4-8,10H,3,9H2,1-2H3,(H2,19,21)
• InChIKey: QCPVNUILDGZSLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.809427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7006533
• LogD (pH = 7.4): 2.7026684
• Log P: 2.7026942
• 摩尔折射率: 96.5051 cm^3
• 极化性: 35.746067 Å^3
• 极化表面积: 77.04 Å^2