1-{2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 491585
• 分子式: C23H34N6O2
• 平均质量: 426.55506
• 单一同位素质量: 426.27432436
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C23H34N6O2/c1-17(2)24-21(30)20-16-29(26-25-20)15-12-27-10-13-28(14-11-27)22(31)18-6-8-19(9-7-18)23(3,4)5/h6-9,16-17H,10-15H2,1-5H3,(H,24,30)
• InChIKey: BLOBXFFEIUMIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(4-tert-butylbenzoyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8480215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8533823
• LogD (pH = 7.4): 2.7098925
• Log P: 2.745669
• 摩尔折射率: 133.7657 cm^3
• 极化性: 46.117203 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.71
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6