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

• ChemBase编号: 382755
• 分子式: C19H17FN4OS
• 平均质量: 368.4278832
• 单一同位素质量: 368.1107104
• SMILES: C1(CC1)(C(=O)NCCc1nc(sc1)c1ncccn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H17FN4OS/c20-14-4-2-13(3-5-14)19(7-8-19)18(25)23-11-6-15-12-26-17(24-15)16-21-9-1-10-22-16/h1-5,9-10,12H,6-8,11H2,(H,23,25)
• InChIKey: APIGQSQALIFNFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.766495 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.328283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3452175
• LogD (pH = 7.4): 3.3452175
• Log P: 3.3452175
• 摩尔折射率: 117.6132 cm^3

Provided by Chembridge

• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.59