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

• ChemBase编号: 782748
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1(nnc(c1)C(=O)NC(CCCC(O)(C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C24H30N4O2/c1-18(11-10-16-24(2,3)30)25-23(29)21-17-28(27-26-21)22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,17-18,22,30H,10-11,16H2,1-3H3,(H,25,29)
• InChIKey: MBRASKNPMGVTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8208065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4346256
• LogD (pH = 7.4): 4.4346113
• Log P: 4.4346256
• 摩尔折射率: 129.696 cm^3
• 极化性: 45.395134 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -6.56
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9