1-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396660
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(nnn(c1)CCN1CCN(CC1)C1CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C17H30N6O/c1-14(2)18-17(24)16-13-23(20-19-16)12-9-21-7-10-22(11-8-21)15-5-3-4-6-15/h13-15H,3-12H2,1-2H3,(H,18,24)
• InChIKey: ACEGLLDIBZQHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(4-cyclopentyl-1-piperazinyl)ethyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.777691
• LogD (pH = 7.4): -0.23757379
• Log P: 1.4742457
• 摩尔折射率: 106.5713 cm^3
• 极化性: 36.40875 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.14
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5