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

• ChemBase编号: 390002
• 分子式: C17H19FN4O2S
• 平均质量: 362.4217632
• 单一同位素质量: 362.12127509
• SMILES: c1(c(nns1)C(C)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C17H19FN4O2S/c1-10(2)15-16(25-21-20-15)17(24)19-13-7-14(23)22(9-13)8-11-4-3-5-12(18)6-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,24)
• InChIKey: ASQZGVHBHKFMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2544503
• LogD (pH = 7.4): 2.254161
• Log P: 2.2544541
• 摩尔折射率: 92.8379 cm^3
• 极化性: 34.62124 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.34
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5