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

• ChemBase编号: 439698
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(CC(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)sc(nc1C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C18H19FN4OS/c1-12-17(25-13(2)21-12)8-18(24)22(3)10-14-9-20-23(11-14)16-6-4-15(19)5-7-16/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: IUONRWBEJZHCAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2481527
• LogD (pH = 7.4): 2.25004
• Log P: 2.2500644
• 摩尔折射率: 96.1966 cm^3
• 极化性: 36.54261 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5