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

• ChemBase编号: 674869
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)CC(C)(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)CC(C)(C)C)C
• InChI: InChI=1S/C18H32N6O2/c1-14(2)19-17(26)15-13-24(21-20-15)11-8-22-6-9-23(10-7-22)16(25)12-18(3,4)5/h13-14H,6-12H2,1-5H3,(H,19,26)
• InChIKey: AXGSJIDHATXMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(3,3-dimethylbutanoyl)-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): 0.08927792
• LogD (pH = 7.4): 1.0330572
• Log P: 1.0786089
• 摩尔折射率: 112.6809 cm^3
• 极化性: 38.68265 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: 2.22
• LOG S: -3.04
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6