N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 493489
• 分子式: C18H17FN6O2S
• 平均质量: 400.4299832
• 单一同位素质量: 400.11177303
• SMILES: c1([nH]c(NC(=O)N2CCN(C(=O)c3sccc3)CC2)nn1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccs1)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C18H17FN6O2S/c19-13-5-2-1-4-12(13)15-20-17(23-22-15)21-18(27)25-9-7-24(8-10-25)16(26)14-6-3-11-28-14/h1-6,11H,7-10H2,(H2,20,21,22,23,27)
• InChIKey: KVXYAFOOQOPYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• 别名: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-4-(2-thienylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.348483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9332234
• LogD (pH = 7.4): 1.6667912
• Log P: 1.938633
• 摩尔折射率: 115.2351 cm^3
• 极化性: 38.23829 Å^3
• 极化表面积: 94.22 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: 2
• Log P: 2.27
• LOG S: -4.06
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3