1-(2-fluorophenyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 377699
• 分子式: C18H15FN4OS
• 平均质量: 354.4013032
• 单一同位素质量: 354.09506034
• SMILES: C1(CC1)(C(=O)NCc1nc(sc1)c1ncccn1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H15FN4OS/c19-14-5-2-1-4-13(14)18(6-7-18)17(24)22-10-12-11-25-16(23-12)15-20-8-3-9-21-15/h1-5,8-9,11H,6-7,10H2,(H,22,24)
• InChIKey: ZFIAVMVLLZPTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.360405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.154437
• LogD (pH = 7.4): 3.1544328
• Log P: 3.1544373
• 摩尔折射率: 112.9138 cm^3
• 极化性: 34.933807 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5