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

• ChemBase编号: 449976
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(nnn(c1)CCN1CCN(CC1)C1CCCCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C1CCCCCC1)C
• InChI: InChI=1S/C19H34N6O/c1-16(2)20-19(26)18-15-25(22-21-18)14-11-23-9-12-24(13-10-23)17-7-5-3-4-6-8-17/h15-17H,3-14H2,1-2H3,(H,20,26)
• InChIKey: BFOPQNIYPGDWBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.849914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0159662
• LogD (pH = 7.4): 0.2879637
• Log P: 2.363383
• 摩尔折射率: 115.7733 cm^3
• 极化性: 40.08659 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: 2.36
• LOG S: -2.71
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5