3-(2-fluorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 365492
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C18H18FN5OS/c19-14-5-2-1-4-13(14)15-10-16(23-22-15)17(25)20-8-6-12-11-26-18-21-7-3-9-24(12)18/h1-2,4-5,10-11H,3,6-9H2,(H,20,25)(H,22,23)
• InChIKey: XNPNHBHJSKFDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 38.57998 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.07965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2639621
• LogD (pH = 7.4): 1.5064483
• Log P: 1.6311489
• 摩尔折射率: 102.6219 cm^3

Provided by Chembridge

• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.18