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

• ChemBase编号: 675459
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(nnn(c1)CCN1CCN(CC=C(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)CC=C(C)C)C
• InChI: InChI=1S/C17H30N6O/c1-14(2)5-6-21-7-9-22(10-8-21)11-12-23-13-16(19-20-23)17(24)18-15(3)4/h5,13,15H,6-12H2,1-4H3,(H,18,24)
• InChIKey: OFUQIJJUYOOSSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.17

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.848114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1396264
• LogD (pH = 7.4): 0.6347556
• Log P: 1.4807899
• 摩尔折射率: 109.2763 cm^3
• 极化性: 36.889797 Å^3
• 极化表面积: 66.29 Å^2