N-{1-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

• ChemBase编号: 729535
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(n(nc(n1)Cn1ncnc1)CC1CCCCC1)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nc(nn1CC1CCCCC1)Cn1ncnc1)NC(=O)C)C
• InChI: InChI=1S/C18H29N7O/c1-13(2)17(21-14(3)26)18-22-16(10-24-12-19-11-20-24)23-25(18)9-15-7-5-4-6-8-15/h11-13,15,17H,4-10H2,1-3H3,(H,21,26)
• InChIKey: HXRSIWLUDUYPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide
• IUPAC传统名: N-{1-[2-(cyclohexylmethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-2-methylpropyl}acetamide
• 别名: N-{1-[1-(cyclohexylmethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.8195715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0446413
• LogD (pH = 7.4): 2.0448577
• Log P: 2.044862
• 摩尔折射率: 122.815 cm^3
• 极化性: 37.901016 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7