N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 736664
• 分子式: C17H15FN4OS
• 平均质量: 342.3906032
• 单一同位素质量: 342.09506034
• SMILES: c1(nc(sc1)NC)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: CNc1scc(n1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C17H15FN4OS/c1-19-17-21-14(10-24-17)16(23)22-15(12-6-8-20-9-7-12)11-2-4-13(18)5-3-11/h2-10,15H,1H3,(H,19,21)(H,22,23)
• InChIKey: CVRBFWJQYFOYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.707493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5766869
• LogD (pH = 7.4): 2.6814137
• Log P: 2.6829762
• 摩尔折射率: 91.4915 cm^3
• 极化性: 33.757004 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 1.9
• LOG S: -2.02
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5