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

• ChemBase编号: 609014
• 分子式: C15H13FN4OS
• 平均质量: 316.3533232
• 单一同位素质量: 316.07941028
• SMILES: n1(ncc(c1)CN(C(=O)c1ncsc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cscn1)C
• InChI: InChI=1S/C15H13FN4OS/c1-19(15(21)14-9-22-10-17-14)7-11-6-18-20(8-11)13-4-2-12(16)3-5-13/h2-6,8-10H,7H2,1H3
• InChIKey: CIHGACOECSHMFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2688432
• LogD (pH = 7.4): 2.2688744
• Log P: 2.268875
• 摩尔折射率: 82.9569 cm^3
• 极化性: 31.00968 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4