1-[(4-methoxyphenyl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 708277
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-13(9-15-7-8-25-12-15)19-18(23)17-11-22(21-20-17)10-14-3-5-16(24-2)6-4-14/h3-8,11-13H,9-10H2,1-2H3,(H,19,23)
• InChIKey: GQMXGYJLRKLBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-[1-methyl-2-(3-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.833134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2573495
• LogD (pH = 7.4): 3.2573357
• Log P: 3.25735
• 摩尔折射率: 108.8895 cm^3
• 极化性: 36.766827 Å^3
• 极化表面积: 69.04 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: 2.46
• LOG S: -4.67
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6