1-(cyclohexylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 848011
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1nnn(c1)CC1CCCCC1)(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-17(2,13-21(3)4)12-18-16(23)15-11-22(20-19-15)10-14-8-6-5-7-9-14/h11,14H,5-10,12-13H2,1-4H3,(H,18,23)
• InChIKey: XJQZHUXDARBHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6859738
• LogD (pH = 7.4): 0.7316299
• Log P: 2.6449594
• 摩尔折射率: 104.3103 cm^3
• 极化性: 35.604652 Å^3
• 极化表面积: 63.05 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: 2.86
• LOG S: -3.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6