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

• ChemBase编号: 862882
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c12c(CN(C(=O)c3nc(sc3)CCC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4OS/c1-2-3-18-22-16(12-26-18)19(25)23-10-14-8-21-24(17(14)11-23)9-13-4-6-15(20)7-5-13/h4-8,12H,2-3,9-11H2,1H3
• InChIKey: FHXYDRWTMZOUCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2747366
• LogD (pH = 7.4): 3.2747867
• Log P: 3.2747872
• 摩尔折射率: 110.2119 cm^3
• 极化性: 36.812325 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5