N-[(3-methyloxetan-3-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 328257
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCC1(COC1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCC1(C)COC1
• InChI: InChI=1S/C16H20N4O2/c1-12-5-3-4-6-13(12)7-20-8-14(18-19-20)15(21)17-9-16(2)10-22-11-16/h3-6,8H,7,9-11H2,1-2H3,(H,17,21)
• InChIKey: AFZROYHFVSPLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[(3-methyl-3-oxetanyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.713599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9407562
• LogD (pH = 7.4): 1.9407378
• Log P: 1.9407566
• 摩尔折射率: 94.7569 cm^3
• 极化性: 31.411596 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.91
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5