N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 564745
• 分子式: C15H20N8O3S
• 平均质量: 392.4361
• 单一同位素质量: 392.13790754
• SMILES: s1c(nnc1NC(=O)CN1CCN(C(=O)c2nc[nH]n2)CC1)C1OCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCO1)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H20N8O3S/c24-11(18-15-21-20-13(27-15)10-2-1-7-26-10)8-22-3-5-23(6-4-22)14(25)12-16-9-17-19-12/h9-10H,1-8H2,(H,16,17,19)(H,18,21,24)
• InChIKey: PHIWVXWKQPYRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Log P: -0.8583496
• 摩尔折射率: 100.8491 cm^3
• 极化性: 36.249065 Å^3
• 极化表面积: 129.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.221524
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8665981
• LogD (pH = 7.4): -0.9183248

Provided by Chembridge

• Log P: -1.23
• LOG S: -2.32
• 极化表面积: 129.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 2