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

• ChemBase编号: 414978
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)CCC2CCCC2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)CCC1CCCC1)C
• InChI: InChI=1S/C20H34N6O2/c1-16(2)21-20(28)18-15-26(23-22-18)14-11-24-9-12-25(13-10-24)19(27)8-7-17-5-3-4-6-17/h15-17H,3-14H2,1-2H3,(H,21,28)
• InChIKey: ZJQRLDHWBBBOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(3-cyclopentylpropanoyl)-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): 0.6592107
• LogD (pH = 7.4): 1.6029902
• Log P: 1.6485418
• 摩尔折射率: 120.2066 cm^3
• 极化性: 41.633724 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.33
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7