N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 673959
• 分子式: C18H14FN5O2S
• 平均质量: 383.3994632
• 单一同位素质量: 383.08522393
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1cnc2n(c1=O)ccs2)C
• InChI: InChI=1S/C18H14FN5O2S/c1-23(16(25)14-9-20-18-24(17(14)26)6-7-27-18)10-12-8-21-22-15(12)11-2-4-13(19)5-3-11/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: RFCJIMAAWAIEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3191795
• LogD (pH = 7.4): 2.3192995
• Log P: 2.3193011
• 摩尔折射率: 100.7858 cm^3
• 极化性: 38.628788 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.83
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4