N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 851066
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: c1(C(=O)N2CCN(CC(=O)Nc3nc(cs3)C(C)(C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(Nc1scc(n1)C(C)(C)C)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H23N7O2S/c1-16(2,3)11-9-26-15(19-11)20-12(24)8-22-4-6-23(7-5-22)14(25)13-17-10-18-21-13/h9-10H,4-8H2,1-3H3,(H,17,18,21)(H,19,20,24)
• InChIKey: ZTAAMRCPMFGHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.224487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6232514
• LogD (pH = 7.4): 1.5851593
• Log P: 1.6448829
• 摩尔折射率: 100.8398 cm^3
• 极化性: 36.929527 Å^3
• 极化表面积: 107.11 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.25
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5