N-(6-hydroxy-6-methylheptan-2-yl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 758976
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1cccc2c1cccc2)CCCC(O)(C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(8-7-13-22(2,3)28)23-21(27)20-15-26(25-24-20)14-18-11-6-10-17-9-4-5-12-19(17)18/h4-6,9-12,15-16,28H,7-8,13-14H2,1-3H3,(H,23,27)
• InChIKey: AWMYGICVNBIOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.837323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.639862
• LogD (pH = 7.4): 3.6398482
• Log P: 3.6398623
• 摩尔折射率: 121.8634 cm^3
• 极化性: 43.313812 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -5.78
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8