2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 495160
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H23N7O2/c1-11(2)14-17-4-5-23(14)12(3)15(24)21-6-8-22(9-7-21)16(25)13-18-10-19-20-13/h4-5,10-12H,6-9H2,1-3H3,(H,18,19,20)
• InChIKey: IYCRDRMPVXTMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.251573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64882547
• LogD (pH = 7.4): 0.18245588
• Log P: 0.14062293
• 摩尔折射率: 93.2599 cm^3
• 极化性: 34.414783 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.96
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4