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

• ChemBase编号: 383352
• 分子式: C16H14FN5OS
• 平均质量: 343.3786632
• 单一同位素质量: 343.09030931
• SMILES: c12c(CN(C(=O)c3c(nns3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C16H14FN5OS/c1-10-15(24-20-19-10)16(23)21-8-12-6-18-22(14(12)9-21)7-11-2-4-13(17)5-3-11/h2-6H,7-9H2,1H3
• InChIKey: YKVSSJHPKZVODY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8144735
• LogD (pH = 7.4): 1.8145216
• Log P: 1.8145221
• 摩尔折射率: 100.3805 cm^3
• 极化性: 32.35784 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3