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

• ChemBase编号: 599504
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)Cc1nc(sc1C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)Cc1nc(sc1C)C)C
• InChI: InChI=1S/C18H19FN4OS/c1-11-16(21-12(2)25-11)8-17(24)23(3)10-14-9-20-22-18(14)13-4-6-15(19)7-5-13/h4-7,9H,8,10H2,1-3H3,(H,20,22)
• InChIKey: XTGVDKJEDKKNAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.798305
• LogD (pH = 7.4): 2.8034637
• Log P: 2.8035579
• 摩尔折射率: 96.8447 cm^3
• 极化性: 37.197853 Å^3
• 极化表面积: 61.88 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: 2.03
• LOG S: -3.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5