1-[(4-fluorophenyl)methyl]-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 351237
• 分子式: C18H14FN5OS
• 平均质量: 367.4000632
• 单一同位素质量: 367.09030931
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(C1)cnn2Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H14FN5OS/c19-14-3-1-12(2-4-14)8-24-16-11-23(9-13(16)7-20-24)17(25)15-10-22-5-6-26-18(22)21-15/h1-7,10H,8-9,11H2
• InChIKey: DDQJLEXNMCZBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 6-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1677501
• LogD (pH = 7.4): 2.167829
• Log P: 2.1678302
• 摩尔折射率: 118.7893 cm^3
• 极化性: 35.269367 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3