N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 833830
• 分子式: C14H13FN4O2S
• 平均质量: 320.3420232
• 单一同位素质量: 320.0743249
• SMILES: N1(C(=O)CC(NC(=O)c2nnsc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1csnn1
• InChI: InChI=1S/C14H13FN4O2S/c15-10-3-1-2-9(4-10)6-19-7-11(5-13(19)20)16-14(21)12-8-22-18-17-12/h1-4,8,11H,5-7H2,(H,16,21)
• InChIKey: GRZWZCITYUCINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.711244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1329725
• LogD (pH = 7.4): 1.1329541
• Log P: 1.1329728
• 摩尔折射率: 78.8889 cm^3
• 极化性: 29.232649 Å^3
• 极化表面积: 75.19 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: 1.33
• LOG S: -2.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4