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

• ChemBase编号: 516459
• 分子式: C20H18FN3OS
• 平均质量: 367.4398232
• 单一同位素质量: 367.11546143
• SMILES: C1(CC1)(C(=O)NCCc1nc(sc1)c1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C20H18FN3OS/c21-16-5-3-15(4-6-16)20(8-9-20)19(25)23-11-7-17-13-26-18(24-17)14-2-1-10-22-12-14/h1-6,10,12-13H,7-9,11H2,(H,23,25)
• InChIKey: DRMFDPGDLNMBKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3024924
• LogD (pH = 7.4): 3.314398
• Log P: 3.3145525
• 摩尔折射率: 108.5171 cm^3
• 极化性: 38.265255 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6