N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]cycloheptanecarboxamide

• ChemBase编号: 555153
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)C1CCCCCC1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)C1CCCCCC1
• InChI: InChI=1S/C12H20N4O2/c1-8(10-14-12(18)16-15-10)13-11(17)9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: HNPMMEIWHIMINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]cycloheptanecarboxamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]cycloheptanecarboxamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.382646
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4611673
• LogD (pH = 7.4): 1.4220792
• Log P: 1.4616935
• 摩尔折射率: 66.2662 cm^3
• 极化性: 25.706768 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.3
• LOG S: -2.61
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3